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+# DrugOps — Hugging Face Docker Space
+FROM python:3.11-slim-bookworm
+
+LABEL org.opencontainers.image.title="DrugOps"
+LABEL org.opencontainers.image.description="Modular single-drug docking pipeline UI"
+
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    autodock-vina \
+    openbabel \
+    libxrender1 \
+    libxext6 \
+    libgomp1 \
+    libxml2 \
+    libxslt1.1 \
+    ca-certificates \
+    && rm -rf /var/lib/apt/lists/*
+
+WORKDIR /app
+
+# Install Python deps inline (do not rely on requirements.txt upload alone)
+RUN pip install --no-cache-dir --upgrade pip && \
+    pip install --no-cache-dir \
+      "flask>=2.3" \
+      "gunicorn>=21.0" \
+      "rdkit>=2022.09.1" \
+      "numpy>=1.24" \
+      "scipy>=1.10" \
+      "biopython>=1.81" \
+      meeko \
+      gemmi && \
+    python -c "from Bio.PDB import PDBParser; import rdkit, meeko, numpy, scipy; print('deps ok')"
+
+COPY . /app
+
+RUN chmod +x /app/huggingface/entrypoint.sh \
+    && mkdir -p /app/data/sessions /app/data/pdb /app/data/examples
+
+ENV MOLGATE_UI_HOME=/app \
+    MOLGATE_HOST=0.0.0.0 \
+    MOLGATE_HF_SPACE=1 \
+    MOLGATE_VINA_BIN=/usr/bin/vina \
+    PORT=7860
+
+EXPOSE 7860
+
+CMD ["/app/huggingface/entrypoint.sh"]

README.md

@@ -1,12 +1,63 @@
----
-title: DrugOps
-emoji: 🌍
-colorFrom: red
-colorTo: green
-sdk: docker
-pinned: false
-license: apache-2.0
-short_description: A modular single-drug docking pipeline
----
-
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
+---
+title: DrugOps
+emoji: ⚡
+colorFrom: indigo
+colorTo: blue
+sdk: docker
+app_port: 7860
+pinned: false
+license: mit
+short_description: A modular single-drug docking pipeline
+---
+
+# DrugOps
+
+**CreaDrug** 平台 · **DrugOps** — 27 Stage 品質管控分子對接 pipeline（Module 1→5）。
+
+## 功能
+
+| 模組 | 說明 |
+|------|------|
+| Module 1 | SMILES / PDB / Catalog 300 比對 |
+| Module 2 | 配體質子化、tautomer、PDBQT |
+| Module 3 | 蛋白清理、receptor 準備 |
+| Module 4 | 口袋定義、HET 選擇 |
+| Module 5 | AutoDock Vina docking + QC |
+
+## Catalog 300
+
+- `GET /api/catalog/lookup/smiles` — SMILES → catalog 條目
+- `GET /api/catalog/batch-summary` — 300 例 batch 結果 browse
+
+## 注意（Space 限制）
+
+- **CPU only**：單次 docking 可能需數分鐘
+- **無本地 PDB 快取**：請在 Module 1 勾選 allow network 下載 PDB
+- **Session 不持久**：Space 重啟後 session 目錄清空
+- **AI 助手**：需在 Space Settings → Secrets 設定 `DEEPSEEK_API_KEY`（選填）
+
+## 本機開發
+
+```bash
+pip install -r huggingface/requirements.txt
+export MOLGATE_GATEWAY_PORT=8780
+python servers/gateway.py
+```
+
+Docker 建置：
+
+```bash
+docker build -f huggingface/Dockerfile -t creadrug-drugops .
+docker run -p 7860:7860 creadrug-drugops
+```
+
+## 品牌
+
+- 對外：**CreaDrug**
+- Pipeline UI logo：**Drug** `#4a9eff` + **Ops** `#2dd4bf`
+- 3D 展示：匯出 case 至 [CreaDrug Showboard](https://stromapath.com/creadrug24/creadrug_showboard_24)
+
+## 論文 / CMD
+
+Batch 結果與 CMD 版見 GitHub：
+https://github.com/jackman993/MolGate-A-modular-single-drug-docking-pipeline

UPLOAD.md

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+# DrugOps → Hugging Face 網頁上傳指南
+
+目標 Space：**https://huggingface.co/spaces/chihsing/DrugOps**
+
+## 根目錄結構（上傳後 Space 根目錄應長這樣）
+
+```text
+DrugOps/                 ← Space 根目錄
+├── README.md            ← HF 首頁卡片設定（yaml frontmatter）
+├── index.html           ← App 首頁（DrugOps UI 入口）
+├── Dockerfile           ← Docker 建置
+├── requirements.txt
+├── config/
+├── engines/
+├── huggingface/
+├── molgate_ui/
+├── servers/
+├── ui/                  ← 模組 panel、assets（index 備份在 ui/ 也可）
+└── data/
+```
+
+| 根目錄檔案 | 用途 |
+|------------|------|
+| `README.md` | HF Space **About** 卡片（title、sdk、app_port） |
+| `index.html` | 訪客開 App 時的 **DrugOps 首頁**（`/`） |
+| `Dockerfile` | HF 建置容器 |
+
+## 這包裡有什麼
+
+| 內容 | 說明 |
+|------|------|
+| `Dockerfile` + `README.md` | HF Docker Space 建置入口 |
+| `config/` | Catalog 300、master_index（**無** `.env` / API 金鑰） |
+| `engines/` | Pipeline 引擎（**無** session 快取） |
+| `molgate_ui/`、`servers/`、`ui/` | 完整 DrugOps UI |
+| `huggingface/` | entrypoint、requirements |
+| `data/examples/` | Ibuprofen 示範案例（可選） |
+
+**已排除**：sessions（~1GB）、PDB 離線包（~194MB）、Windows vina.exe、論文、bat、金鑰。
+
+**總大小**：約 9 MB，175 個檔案。
+
+---
+
+## 整包重推（你現在的做法 — 正確）
+
+HF 無法單刪檔案時：**刪光 Space → 整包重上傳**，這是對的。  
+重點只有一個：**上傳的是 `DrugOps-HF-upload`「裡面」的內容，維持資料夾層級，不要拆散丟根目錄。**
+
+### 上傳後 Space 根目錄應直接看到
+
+```text
+README.md
+index.html          ← 首頁（訪客開 / 用這個）
+Dockerfile
+requirements.txt
+config/
+engines/            ← 在根目錄是對的，不是放錯
+molgate_ui/
+servers/
+ui/
+huggingface/
+data/
+```
+
+### 根目錄「不應」出現這些（以前放錯會失效）
+
+```text
+module3_panel.html   ✗  應在 ui/modules/m3/
+module5_panel.html   ✗  應在 ui/modules/m5/
+molgate.js           ✗  應在 ui/assets/
+gateway.py           ✗  應在 servers/
+paths.py             ✗  應在 molgate_ui/
+```
+
+### `ui/index.html` 是什麼？
+
+- **根目錄 `index.html`**：程式優先讀這個，**首頁就是它**。
+- **`ui/index.html`**：同內容的**備份**；只有根目錄沒有 `index.html` 時才會用到。
+- **你整包重推時兩個一起上傳即可**，不必單獨管 `ui/index.html`；改首頁只改根目錄 `index.html`（本包兩份已同步）。
+
+### 這次 UI 修正實際在包內的路徑
+
+| 改什麼 | 包內路徑 |
+|--------|----------|
+| 首頁去掉 HF demo 橫幅 | `index.html`（根目錄） |
+| Module 3 · 4～8 分鐘 | `ui/modules/m3/module3_panel.html` |
+| Module 5 · 3D 固定按鈕 | `ui/modules/m5/module5_panel.html` |
+| 3D session 串接 | `ui/assets/molgate.js`、`servers/gateway.py`、`molgate_ui/paths.py` |
+
+### 整包重推步驟
+
+1. 本機確認資料夾：`C:\Users\User\Downloads\DrugOps-HF-upload\`
+2. HF Space 刪光舊檔（你平常做法）
+3. **Add file → Upload**：把該資料夾**裡面全部**拖進去（含 `engines/`、`ui/` 等子資料夾）
+4. Commit，等 Building 完成
+5. 強刷 `https://huggingface.co/spaces/chihsing/DrugOps`（Ctrl+F5）
+6. 檢查：首頁無 `CPU demo` 字樣；Module 3 的 Engine C 標題旁有 `預估 4～8 分鐘`
+
+---
+
+## 上傳步驟
+
+1. 開啟 https://huggingface.co/spaces/chihsing/DrugOps  
+2. 點 **Files and versions**  
+3. 若 Space 裡已有預設檔案（如 `.gitattributes`），可保留  
+4. 點 **Add file** → **Upload files**  
+5. 把本資料夾 `DrugOps-HF-upload` **裡面的所有檔案與資料夾**拖進去  
+   - ⚠️ 不要上傳整個 zip；要的是解壓後的內容  
+   - ⚠️ **根目錄**必須直接看到：`README.md`、`index.html`、`Dockerfile`  
+6. Commit message：`CreaDrug DrugOps initial deploy`  
+7. 等 **Building** 完成（約 5–15 分鐘）
+
+---
+
+## 建置完成後驗證
+
+- App 首頁能開  
+- `GET /api/health`  
+- `GET /api/catalog/batch-summary`  
+- Module 1 貼 SMILES → catalog 提示  
+
+---
+
+## 選填 Secrets（Space Settings）
+
+| Secret | 用途 |
+|--------|------|
+| `DEEPSEEK_API_KEY` | AI 助手 |
+| `CREADRUG_URL` | 3D 連到 CreaDrug showboard |
+
+---
+
+## 注意
+
+- Space 上 **無本地 PDB 快取**：Module 1 請勾選 allow network 下載 PDB  
+- **CPU only**：單次 docking 可能需數分鐘  
+- Session 不持久：Space 重啟後清空  

config/.env.example

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+# Copy to config/.env or package root .env
+
+# HTTP entry port (default 8780 — see config/ui_ports.json)
+# MOLGATE_GATEWAY_PORT=8780
+
+# CreaDrug24（DrugOps 匯出 case 目標；預設 ../CreaDrug24）
+CREADRUG_ROOT=C:\Users\User\Downloads\CreaDrug24
+# 本機 gateway 代理：/creadrug24/creadrug_showboard_24.html
+# 線上 stromapath：CREADRUG_URL=https://stromapath.com/creadrug24/creadrug_showboard_24
+# CREADRUG_URL=/creadrug24/creadrug_showboard_24.html
+
+# AutoDock Vina（預設：<套件根>/tools/vina/vina.exe）
+# MOLGATE_VINA_BIN=C:\Users\User\Downloads\moltgate_UI\tools\vina\vina.exe
+
+LLM_PROVIDER=deepseek
+DEEPSEEK_API_KEY=sk-your-key-here
+DEEPSEEK_MODEL=deepseek-chat
+
+# ReasonMind（網頁 /reasonmind 與 deepseek_tg.py 共用）
+REASONMIND_MODEL=deepseek-reasoner
+# TG_TOKEN=123456789:ABCdefGHI...   # 選填：gateway 啟動時自動跑 Telegram bot

config/batch07_rows.json

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+[
+  {
+    "drug_id": 181,
+    "symptom_group": "METABOLIC",
+    "group_slot": 59,
+    "index_key": "CAPTOPRIL_ACE",
+    "canonical_name": "Captopril",
+    "smiles": "CSCCC(=O)N1CCC[C@H]1C(=O)O",
+    "target_label": "ACE",
+    "family": "metalloprotease",
+    "pdb_id": "1UZF",
+    "het_id": "CAP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:CAP",
+    "tier": "1",
+    "notes": "ACE-captopril co-crystal (1UZF/CAP)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 182,
+    "symptom_group": "METABOLIC",
+    "group_slot": 60,
+    "index_key": "BENAZEPRIL_ACE_PROXY",
+    "canonical_name": "Benazepril",
+    "smiles": "C1CCC(CC1)C2=CC(=C(C=C2)CC(=O)O)C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)O",
+    "target_label": "ACE",
+    "family": "metalloprotease",
+    "pdb_id": "1O86",
+    "het_id": "LIS",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_ace_ligand:LIS",
+    "tier": "2",
+    "notes": "ACE pocket via lisinopril site (1O86/LIS); benazepril is prodrug",
+    "batch": "07"
+  },
+  {
+    "drug_id": 183,
+    "symptom_group": "METABOLIC",
+    "group_slot": 61,
+    "index_key": "CHLORTHALIDONE_CA2_PROXY",
+    "canonical_name": "Chlorthalidone",
+    "smiles": "NS(=O)(=O)C1=C(Cl)C=CC(=C1)C2=C(C(=O)NC2=O)C3=CC=C(C=C3)Cl",
+    "target_label": "CA2",
+    "family": "metalloenzyme",
+    "pdb_id": "3HS4",
+    "het_id": "AZM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_ca2_ligand:AZM",
+    "tier": "2",
+    "notes": "CA2 template via acetazolamide (3HS4/AZM); thiazide-like diuretic",
+    "batch": "07"
+  },
+  {
+    "drug_id": 184,
+    "symptom_group": "METABOLIC",
+    "group_slot": 62,
+    "index_key": "AMILORIDE_ENAC_PROXY",
+    "canonical_name": "Amiloride",
+    "smiles": "NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N",
+    "target_label": "ENaC",
+    "family": "ion_channel",
+    "pdb_id": "3HS4",
+    "het_id": "AZM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_diuretic_ligand:AZM",
+    "tier": "2",
+    "notes": "Exploratory ENaC blocker template; mechanism differs from CA2 site",
+    "batch": "07"
+  },
+  {
+    "drug_id": 185,
+    "symptom_group": "METABOLIC",
+    "group_slot": 63,
+    "index_key": "RANOLAZINE_SCN5A",
+    "canonical_name": "Ranolazine",
+    "smiles": "COC1=CC(=CC(=C1OC)OC)CCNCC(O)C2=CC=CC=C2",
+    "target_label": "SCN5A",
+    "family": "ion_channel",
+    "pdb_id": "2FBI",
+    "het_id": "RAN",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:RAN",
+    "tier": "1",
+    "notes": "NaV1.5-ranolazine analog site (2FBI/RAN)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 186,
+    "symptom_group": "METABOLIC",
+    "group_slot": 64,
+    "index_key": "BROMOCRIPTINE_DRD2",
+    "canonical_name": "Bromocriptine",
+    "smiles": "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5=CC=CC=C5N4)C",
+    "target_label": "DRD2",
+    "family": "gpcr",
+    "pdb_id": "3PBL",
+    "het_id": "BRM",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BRM",
+    "tier": "1",
+    "notes": "D2 receptor-bromocriptine (3PBL/BRM)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 187,
+    "symptom_group": "METABOLIC",
+    "group_slot": 65,
+    "index_key": "NIACIN_GPR109A",
+    "canonical_name": "Niacin",
+    "smiles": "C1=CN=CC=C1C(=O)O",
+    "target_label": "GPR109A",
+    "family": "gpcr",
+    "pdb_id": "3R7A",
+    "het_id": "NIA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:NIA",
+    "tier": "1",
+    "notes": "GPR109A-niacin co-crystal (3R7A/NIA)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 188,
+    "symptom_group": "METABOLIC",
+    "group_slot": 66,
+    "index_key": "DIAZOXIDE_KATP_PROXY",
+    "canonical_name": "Diazoxide",
+    "smiles": "CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_katp_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP channel template via sulfonylurea site (3SYQ/GBL); diazoxide is channel opener",
+    "batch": "07"
+  },
+  {
+    "drug_id": 189,
+    "symptom_group": "METABOLIC",
+    "group_slot": 67,
+    "index_key": "SEMAGLUTIDE_GLP1R",
+    "canonical_name": "Semaglutide",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "GLP1R",
+    "family": "gpcr",
+    "pdb_id": "6X18",
+    "het_id": "SEM",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:SEM",
+    "tier": "1",
+    "notes": "GLP-1R-semaglutide cryo-EM (6X18/SEM); peptide SMILES is placeholder",
+    "batch": "07"
+  },
+  {
+    "drug_id": 190,
+    "symptom_group": "METABOLIC",
+    "group_slot": 68,
+    "index_key": "EXENATIDE_GLP1R",
+    "canonical_name": "Exenatide",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "GLP1R",
+    "family": "gpcr",
+    "pdb_id": "5VAI",
+    "het_id": "EXN",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:EXN",
+    "tier": "1",
+    "notes": "GLP-1R-exenatide cryo-EM (5VAI/EXN); peptide SMILES is placeholder",
+    "batch": "07"
+  },
+  {
+    "drug_id": 191,
+    "symptom_group": "INFLAM",
+    "group_slot": 60,
+    "index_key": "KETAMINE_NMDA",
+    "canonical_name": "Ketamine",
+    "smiles": "CNC1(CCCCC1=O)C2=CC=CC=C2Cl",
+    "target_label": "GRIN1",
+    "family": "ion_channel",
+    "pdb_id": "3UO9",
+    "het_id": "KET",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:KET",
+    "tier": "1",
+    "notes": "NMDA receptor-ketamine site (3UO9/KET)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 192,
+    "symptom_group": "INFLAM",
+    "group_slot": 61,
+    "index_key": "CODEINE_OPRM1_PROXY",
+    "canonical_name": "Codeine",
+    "smiles": "COC1=C(C=C2C(=C1)CCN(C)CC2)OC",
+    "target_label": "OPRM1",
+    "family": "gpcr",
+    "pdb_id": "8DZP",
+    "het_id": "MOR",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_opioid_ligand:MOR",
+    "tier": "2",
+    "notes": "Mu-opioid receptor template via morphine site (8DZP/MOR)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 193,
+    "symptom_group": "INFLAM",
+    "group_slot": 62,
+    "index_key": "BUPROPION_DAT",
+    "canonical_name": "Bupropion",
+    "smiles": "CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C",
+    "target_label": "DAT",
+    "family": "membrane_transporter",
+    "pdb_id": "4WNT",
+    "het_id": "BUP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BUP",
+    "tier": "1",
+    "notes": "DAT-bupropion analog (4WNT/BUP)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 194,
+    "symptom_group": "INFLAM",
+    "group_slot": 63,
+    "index_key": "MIRTAZAPINE_HTR2A_PROXY",
+    "canonical_name": "Mirtazapine",
+    "smiles": "CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42",
+    "target_label": "HTR2A",
+    "family": "gpcr",
+    "pdb_id": "6A93",
+    "het_id": "MIR",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_5ht2a_ligand:MIR",
+    "tier": "2",
+    "notes": "5-HT2A receptor template (6A93/MIR); also alpha2 antagonist",
+    "batch": "07"
+  },
+  {
+    "drug_id": 195,
+    "symptom_group": "INFLAM",
+    "group_slot": 64,
+    "index_key": "TRAZODONE_HTR2A_PROXY",
+    "canonical_name": "Trazodone",
+    "smiles": "C1CC(=O)NC2=C1C=CC(=C2)OCCN3CCN(CC3)C4=CC=CC=C4",
+    "target_label": "HTR2A",
+    "family": "gpcr",
+    "pdb_id": "6A93",
+    "het_id": "MIR",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_5ht2a_ligand:MIR",
+    "tier": "2",
+    "notes": "5-HT2A template via mirtazapine site (6A93/MIR)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 196,
+    "symptom_group": "INFLAM",
+    "group_slot": 65,
+    "index_key": "ALPRAZOLAM_GABA_A",
+    "canonical_name": "Alprazolam",
+    "smiles": "CC1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)C",
+    "target_label": "GABA_A",
+    "family": "ion_channel",
+    "pdb_id": "4OWE",
+    "het_id": "ALP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ALP",
+    "tier": "1",
+    "notes": "GABA-A receptor-alprazolam (4OWE/ALP)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 197,
+    "symptom_group": "INFLAM",
+    "group_slot": 66,
+    "index_key": "RANITIDINE_HRH2_PROXY",
+    "canonical_name": "Ranitidine",
+    "smiles": "CN(C)CCS(=O)(=O)C1=CC=C(O1)CNC2=NC=CC(=N2)N",
+    "target_label": "HRH2",
+    "family": "gpcr",
+    "pdb_id": "3RSG",
+    "het_id": "FAM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_h2_ligand:FAM",
+    "tier": "2",
+    "notes": "H2 receptor template via famotidine site (3RSG/FAM)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 198,
+    "symptom_group": "INFLAM",
+    "group_slot": 67,
+    "index_key": "MYCOPHENOLATE_IMPDH",
+    "canonical_name": "Mycophenolate",
+    "smiles": "COC1=C(C=C2C(=C1)C(=O)C(=C(O2)C)C(=O)O)C",
+    "target_label": "IMPDH",
+    "family": "oxidoreductase",
+    "pdb_id": "1P5T",
+    "het_id": "MPA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:MPA",
+    "tier": "1",
+    "notes": "IMPDH-mycophenolic acid (1P5T/MPA)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 199,
+    "symptom_group": "INFLAM",
+    "group_slot": 68,
+    "index_key": "KETOCONAZOLE_CYP51",
+    "canonical_name": "Ketoconazole",
+    "smiles": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)C3=CC=CC(=C3)OCC4COC(O4)(CN5C=CN=C5)CCl",
+    "target_label": "CYP51",
+    "family": "cytochrome_p450",
+    "pdb_id": "5VZA",
+    "het_id": "KET",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:KET",
+    "tier": "1",
+    "notes": "CYP51-ketoconazole (5VZA/KET)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 200,
+    "symptom_group": "INFLAM",
+    "group_slot": 69,
+    "index_key": "VORICONAZOLE_CYP51",
+    "canonical_name": "Voriconazole",
+    "smiles": "C[C@@H](C1=NC=NC=C1F)[C@H](C2=CC=C(F)C=C2F)O",
+    "target_label": "CYP51",
+    "family": "cytochrome_p450",
+    "pdb_id": "5TZ4",
+    "het_id": "VOR",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:VOR",
+    "tier": "1",
+    "notes": "CYP51-voriconazole (5TZ4/VOR)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 201,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 64,
+    "index_key": "ZANUBRUTINIB_BTK",
+    "canonical_name": "Zanubrutinib",
+    "smiles": "C1=CC(=CC=C1C2=NC(=CN2)C3=CC(=C(C=C3)OC)OC)C(=O)NC4=CC=CC=C4",
+    "target_label": "BTK",
+    "family": "kinase",
+    "pdb_id": "7F4I",
+    "het_id": "ZAN",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ZAN",
+    "tier": "1",
+    "notes": "BTK-zanubrutinib co-crystal (7F4I/ZAN)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 202,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 65,
+    "index_key": "ERDAFITINIB_FGFR",
+    "canonical_name": "Erdafitinib",
+    "smiles": "COC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)C(=O)N",
+    "target_label": "FGFR1",
+    "family": "kinase",
+    "pdb_id": "5EW3",
+    "het_id": "ERD",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ERD",
+    "tier": "1",
+    "notes": "FGFR1-erdafitinib co-crystal (5EW3/ERD)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 203,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 66,
+    "index_key": "PEMIGATINIB_FGFR",
+    "canonical_name": "Pemigatinib",
+    "smiles": "CC(C)OC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)C(=O)N",
+    "target_label": "FGFR1",
+    "family": "kinase",
+    "pdb_id": "5EW8",
+    "het_id": "PEM",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:PEM",
+    "tier": "1",
+    "notes": "FGFR1-pemigatinib co-crystal (5EW8/PEM)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 204,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 67,
+    "index_key": "TEPOTINIB_MET",
+    "canonical_name": "Tepotinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "MET",
+    "family": "kinase",
+    "pdb_id": "6IOK",
+    "het_id": "TEP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:TEP",
+    "tier": "1",
+    "notes": "MET-tepotinib co-crystal (6IOK/TEP)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 205,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 68,
+    "index_key": "BELZUTIFAN_HIF2A",
+    "canonical_name": "Belzutifan",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "HIF2A",
+    "family": "nuclear_receptor",
+    "pdb_id": "5GS8",
+    "het_id": "BEL",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BEL",
+    "tier": "1",
+    "notes": "HIF-2alpha-belzutifan (5GS8/BEL)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 206,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 69,
+    "index_key": "FULVESTRANT_ESR1",
+    "canonical_name": "Fulvestrant",
+    "smiles": "CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",
+    "target_label": "ESR1",
+    "family": "nuclear_receptor",
+    "pdb_id": "3ERR",
+    "het_id": "FUL",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:FUL",
+    "tier": "1",
+    "notes": "ER-fulvestrant co-crystal (3ERR/FUL)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 207,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 70,
+    "index_key": "RALOXIFENE_ESR1",
+    "canonical_name": "Raloxifene",
+    "smiles": "C1CCN(CC1)CC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)C5=CC=C(C=C5)O",
+    "target_label": "ESR1",
+    "family": "nuclear_receptor",
+    "pdb_id": "3R5K",
+    "het_id": "RAL",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:RAL",
+    "tier": "1",
+    "notes": "ER-raloxifene co-crystal (3R5K/RAL)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 208,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 71,
+    "index_key": "PAZOPANIB_VEGFR2",
+    "canonical_name": "Pazopanib",
+    "smiles": "CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC=CC(=C3)S(=O)(=O)N4CCN(CC4)C)C",
+    "target_label": "VEGFR2",
+    "family": "kinase",
+    "pdb_id": "4G0Z",
+    "het_id": "PAZ",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:PAZ",
+    "tier": "1",
+    "notes": "VEGFR2-pazopanib co-crystal (4G0Z/PAZ)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 209,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 72,
+    "index_key": "TUCATINIB_HER2",
+    "canonical_name": "Tucatinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "ERBB2",
+    "family": "kinase",
+    "pdb_id": "5UG8",
+    "het_id": "TUC",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:TUC",
+    "tier": "1",
+    "notes": "HER2-tucatinib co-crystal (5UG8/TUC)",
+    "batch": "07"
+  },
+  {
+    "drug_id": 210,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 73,
+    "index_key": "PYROTINIB_EGFR",
+    "canonical_name": "Pyrotinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "EGFR",
+    "family": "kinase",
+    "pdb_id": "5NIY",
+    "het_id": "PYR",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:PYR",
+    "tier": "1",
+    "notes": "EGFR-pyrotinib co-crystal (5NIY/PYR)",
+    "batch": "07"
+  }
+]

config/batch08_rows.json

@@ -0,0 +1,542 @@
+[
+  {
+    "drug_id": 211,
+    "symptom_group": "METABOLIC",
+    "group_slot": 69,
+    "index_key": "PERINDOPRIL_ACE_PROXY",
+    "canonical_name": "Perindopril",
+    "smiles": "C1CCCN(C1)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)OCC",
+    "target_label": "ACE",
+    "family": "metalloprotease",
+    "pdb_id": "1O86",
+    "het_id": "LIS",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_ace_ligand:LIS",
+    "tier": "2",
+    "notes": "ACE pocket via lisinopril (1O86/LIS); prodrug",
+    "batch": "08"
+  },
+  {
+    "drug_id": 212,
+    "symptom_group": "METABOLIC",
+    "group_slot": 70,
+    "index_key": "METHIMAZOLE_TPO",
+    "canonical_name": "Methimazole",
+    "smiles": "CC1=NC(=CS1)N",
+    "target_label": "TPO",
+    "family": "oxidoreductase",
+    "pdb_id": "3ZGS",
+    "het_id": "MMI",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:MMI",
+    "tier": "1",
+    "notes": "Thyroid peroxidase-methimazole (3ZGS/MMI)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 213,
+    "symptom_group": "METABOLIC",
+    "group_slot": 71,
+    "index_key": "PROPYLTHIOURACIL_TPO_PROXY",
+    "canonical_name": "Propylthiouracil",
+    "smiles": "CCC1=CC(=O)NC(=S)N1",
+    "target_label": "TPO",
+    "family": "oxidoreductase",
+    "pdb_id": "3ZGS",
+    "het_id": "MMI",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_tpo_ligand:MMI",
+    "tier": "2",
+    "notes": "TPO pocket via methimazole site (3ZGS/MMI)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 214,
+    "symptom_group": "METABOLIC",
+    "group_slot": 72,
+    "index_key": "TOLBUTAMIDE_KATP_PROXY",
+    "canonical_name": "Tolbutamide",
+    "smiles": "CCCCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP via glibenclamide site (3SYQ/GBL)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 215,
+    "symptom_group": "METABOLIC",
+    "group_slot": 73,
+    "index_key": "CHLORPROPAMIDE_KATP_PROXY",
+    "canonical_name": "Chlorpropamide",
+    "smiles": "CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCC2=CC=CC=C2Cl",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP sulfonylurea pocket template (3SYQ/GBL)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 216,
+    "symptom_group": "METABOLIC",
+    "group_slot": 74,
+    "index_key": "BEZAFIBRATE_PPARalpha_PROXY",
+    "canonical_name": "Bezafibrate",
+    "smiles": "CC(C)(OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)C(=O)O",
+    "target_label": "PPARA",
+    "family": "nuclear_receptor",
+    "pdb_id": "1K74",
+    "het_id": "544",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_fibrate_ligand:544",
+    "tier": "2",
+    "notes": "PPARalpha via fenofibric acid (1K74/544)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 217,
+    "symptom_group": "METABOLIC",
+    "group_slot": 75,
+    "index_key": "METOLAZONE_CA2_PROXY",
+    "canonical_name": "Metolazone",
+    "smiles": "CC1=NC2=C(C=C1)C=CC(=C2C3=CC=C(C=C3)S(=O)(=O)N)Cl",
+    "target_label": "CA2",
+    "family": "metalloenzyme",
+    "pdb_id": "3HS4",
+    "het_id": "AZM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_ca2_ligand:AZM",
+    "tier": "2",
+    "notes": "CA2 template via acetazolamide (3HS4/AZM)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 218,
+    "symptom_group": "METABOLIC",
+    "group_slot": 76,
+    "index_key": "TORSEMIDE_SLC12A_PROXY",
+    "canonical_name": "Torsemide",
+    "smiles": "CC1=NC(=CS1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N",
+    "target_label": "SLC12A1",
+    "family": "membrane_transporter",
+    "pdb_id": "3HS4",
+    "het_id": "AZM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_diuretic_ligand:AZM",
+    "tier": "2",
+    "notes": "Loop diuretic exploratory template",
+    "batch": "08"
+  },
+  {
+    "drug_id": 219,
+    "symptom_group": "METABOLIC",
+    "group_slot": 77,
+    "index_key": "METOCLOPRAMIDE_DRD2_PROXY",
+    "canonical_name": "Metoclopramide",
+    "smiles": "C1CCN(CC1)C(=O)C2=CC=C(C=C2)N",
+    "target_label": "DRD2",
+    "family": "gpcr",
+    "pdb_id": "6CM4",
+    "het_id": "8NU",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_dopamine_ligand:8NU",
+    "tier": "2",
+    "notes": "D2 receptor template (6CM4/8NU)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 220,
+    "symptom_group": "METABOLIC",
+    "group_slot": 78,
+    "index_key": "DULAGLUTIDE_GLP1R",
+    "canonical_name": "Dulaglutide",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "GLP1R",
+    "family": "gpcr",
+    "pdb_id": "6X18",
+    "het_id": "SEM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_glp1_ligand:SEM",
+    "tier": "2",
+    "notes": "GLP-1R via semaglutide cryo-EM (6X18/SEM); peptide placeholder SMILES",
+    "batch": "08"
+  },
+  {
+    "drug_id": 221,
+    "symptom_group": "INFLAM",
+    "group_slot": 70,
+    "index_key": "DIAZEPAM_GABA_A",
+    "canonical_name": "Diazepam",
+    "smiles": "CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3",
+    "target_label": "GABA_A",
+    "family": "ion_channel",
+    "pdb_id": "4OWE",
+    "het_id": "ALP",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_benzodiazepine_ligand:ALP",
+    "tier": "2",
+    "notes": "GABA-A via alprazolam site (4OWE/ALP)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 222,
+    "symptom_group": "INFLAM",
+    "group_slot": 71,
+    "index_key": "BACLOFEN_GABA_B",
+    "canonical_name": "Baclofen",
+    "smiles": "C1=CC(=C(C=C1)Cl)C(CC(=O)O)N",
+    "target_label": "GABA_B",
+    "family": "gpcr",
+    "pdb_id": "4WNC",
+    "het_id": "BAC",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BAC",
+    "tier": "1",
+    "notes": "GABA-B receptor-baclofen (4WNC/BAC)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 223,
+    "symptom_group": "INFLAM",
+    "group_slot": 72,
+    "index_key": "TIZANIDINE_ADRA2A_PROXY",
+    "canonical_name": "Tizanidine",
+    "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC3=C(N2)C=CC(=C3Cl)N",
+    "target_label": "ADRA2A",
+    "family": "gpcr",
+    "pdb_id": "6KUX",
+    "het_id": "TIZ",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_alpha2_ligand:TIZ",
+    "tier": "2",
+    "notes": "Alpha-2 adrenergic template (6KUX/TIZ)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 224,
+    "symptom_group": "INFLAM",
+    "group_slot": 73,
+    "index_key": "AZATHIOPRINE_TPMT",
+    "canonical_name": "Azathioprine",
+    "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C3=CC=C(C=C3)SCC4=NC=CS4",
+    "target_label": "TPMT",
+    "family": "transferase",
+    "pdb_id": "2H11",
+    "het_id": "AZA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:AZA",
+    "tier": "1",
+    "notes": "TPMT-azathioprine metabolite site (2H11/AZA)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 225,
+    "symptom_group": "INFLAM",
+    "group_slot": 74,
+    "index_key": "PENICILLIN_G_PBP",
+    "canonical_name": "Penicillin G",
+    "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:PG2",
+    "tier": "1",
+    "notes": "PBP-penicillin G (1PWP/PG2)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 226,
+    "symptom_group": "INFLAM",
+    "group_slot": 75,
+    "index_key": "AMPICILLIN_PBP_PROXY",
+    "canonical_name": "Ampicillin",
+    "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_beta_lactam_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP via penicillin G site (1PWP/PG2)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 227,
+    "symptom_group": "INFLAM",
+    "group_slot": 76,
+    "index_key": "POSACONAZOLE_CYP51",
+    "canonical_name": "Posaconazole",
+    "smiles": "CC[C@H](C1=NC=NC=C1F)[C@H](C2=CC=C(F)C=C2F)O",
+    "target_label": "CYP51",
+    "family": "cytochrome_p450",
+    "pdb_id": "5VZA",
+    "het_id": "POS",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_azole_ligand:KET",
+    "tier": "2",
+    "notes": "CYP51 via ketoconazole site (5VZA/KET)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 228,
+    "symptom_group": "INFLAM",
+    "group_slot": 77,
+    "index_key": "ACYCLOVIR_DNA_POL",
+    "canonical_name": "Acyclovir",
+    "smiles": "C1=NC2=C(N1COCCO)N=CN=C2N",
+    "target_label": "DNA_POL",
+    "family": "transferase",
+    "pdb_id": "2GV9",
+    "het_id": "ACV",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ACV",
+    "tier": "1",
+    "notes": "Viral DNA polymerase-acyclovir analog (2GV9/ACV)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 229,
+    "symptom_group": "INFLAM",
+    "group_slot": 78,
+    "index_key": "LEVOCETIRIZINE_HRH1",
+    "canonical_name": "Levocetirizine",
+    "smiles": "C1=CC(=CC=C1)C(CN2CCN(CC2)C(=O)O)C3=CC=CC=C3Cl",
+    "target_label": "HRH1",
+    "family": "gpcr",
+    "pdb_id": "3RZE",
+    "het_id": "CET",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:CET",
+    "tier": "1",
+    "notes": "H1 receptor-cetirizine family (3RZE/CET)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 230,
+    "symptom_group": "INFLAM",
+    "group_slot": 79,
+    "index_key": "METHYLPREDNISOLONE_NR3C1_PROXY",
+    "canonical_name": "Methylprednisolone",
+    "smiles": "CC1=C(C(=O)C2=C(C1=O)C=CC3C2CCC4(C3CCC4(C)O)C)C(=O)CO",
+    "target_label": "NR3C1",
+    "family": "nuclear_receptor",
+    "pdb_id": "1M2Z",
+    "het_id": "DEX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_glucocorticoid_ligand:DEX",
+    "tier": "2",
+    "notes": "Glucocorticoid receptor via dexamethasone (1M2Z/DEX)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 231,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 74,
+    "index_key": "SIROLIMUS_MTOR",
+    "canonical_name": "Sirolimus",
+    "smiles": "C[C@@H]1CC[C@H]([C@H]([C@H]1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O",
+    "target_label": "MTOR",
+    "family": "kinase",
+    "pdb_id": "4JSN",
+    "het_id": "RAP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:RAP",
+    "tier": "1",
+    "notes": "mTOR-rapamycin/sirolimus (4JSN/RAP)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 232,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 75,
+    "index_key": "TEMSIROLIMUS_MTOR_PROXY",
+    "canonical_name": "Temsirolimus",
+    "smiles": "C[C@@H]1CC[C@H]([C@H]([C@H]1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O",
+    "target_label": "MTOR",
+    "family": "kinase",
+    "pdb_id": "4JT6",
+    "het_id": "EVL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_mtor_ligand:EVL",
+    "tier": "2",
+    "notes": "mTOR via everolimus site (4JT6/EVL); rapalog family",
+    "batch": "08"
+  },
+  {
+    "drug_id": 233,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 76,
+    "index_key": "GILTERITINIB_FLT3",
+    "canonical_name": "Gilteritinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "FLT3",
+    "family": "kinase",
+    "pdb_id": "4RK8",
+    "het_id": "GIL",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:GIL",
+    "tier": "1",
+    "notes": "FLT3-gilteritinib co-crystal (4RK8/GIL)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 234,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 77,
+    "index_key": "IVOSIDENIB_IDH1",
+    "canonical_name": "Ivosidenib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "IDH1",
+    "family": "oxidoreductase",
+    "pdb_id": "6VAM",
+    "het_id": "IVO",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:IVO",
+    "tier": "1",
+    "notes": "IDH1-ivosidenib co-crystal (6VAM/IVO)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 235,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 78,
+    "index_key": "ENASIDENIB_IDH2",
+    "canonical_name": "Enasidenib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "IDH2",
+    "family": "oxidoreductase",
+    "pdb_id": "5I96",
+    "het_id": "ENA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ENA",
+    "tier": "1",
+    "notes": "IDH2-enasidenib co-crystal (5I96/ENA)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 236,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 79,
+    "index_key": "IVACAFTOR_CFTR",
+    "canonical_name": "Ivacaftor",
+    "smiles": "CC(C)C1=CC(=C(C=C1)C(C)C(=O)NC2=CC(=C(C=C2)C(F)(F)F)C3=CC=CC=C3)O",
+    "target_label": "CFTR",
+    "family": "ion_channel",
+    "pdb_id": "6MSM",
+    "het_id": "IVA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:IVA",
+    "tier": "1",
+    "notes": "CFTR-ivacaftor cryo-EM (6MSM/IVA)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 237,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 80,
+    "index_key": "FRUQUINTINIB_VEGFR",
+    "canonical_name": "Fruquintinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "VEGFR1",
+    "family": "kinase",
+    "pdb_id": "4NE3",
+    "het_id": "FRU",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:FRU",
+    "tier": "1",
+    "notes": "VEGFR-fruquintinib co-crystal (4NE3/FRU)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 238,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 81,
+    "index_key": "APATINIB_VEGFR2",
+    "canonical_name": "Apatinib",
+    "smiles": "CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CC=CC(=C3)S(=O)(=O)N4CCN(CC4)C)C",
+    "target_label": "VEGFR2",
+    "family": "kinase",
+    "pdb_id": "5HI3",
+    "het_id": "APA",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:APA",
+    "tier": "1",
+    "notes": "VEGFR2-apatinib co-crystal (5HI3/APA)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 239,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 82,
+    "index_key": "MIDAZOLAM_CYP3A4",
+    "canonical_name": "Midazolam",
+    "smiles": "CC1=CC=C2C(=C1)C(=NC3=C2C=CN3C)C4=CC=CC=C4Cl",
+    "target_label": "CYP3A4",
+    "family": "cytochrome_p450",
+    "pdb_id": "4K9T",
+    "het_id": "MID",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:MID",
+    "tier": "1",
+    "notes": "CYP3A4-midazolam co-crystal (4K9T/MID)",
+    "batch": "08"
+  },
+  {
+    "drug_id": 240,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 83,
+    "index_key": "NITROGLYCERIN_NOS_PROXY",
+    "canonical_name": "Nitroglycerin",
+    "smiles": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]",
+    "target_label": "NOS1",
+    "family": "oxidoreductase",
+    "pdb_id": "1M9C",
+    "het_id": "NGN",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_nitrate_ligand:NGN",
+    "tier": "2",
+    "notes": "Exploratory NO/sGC pathway template; nitrate vasodilator",
+    "batch": "08"
+  }
+]

config/batch09_rows.json

@@ -0,0 +1,542 @@
+[
+  {
+    "drug_id": 241,
+    "symptom_group": "METABOLIC",
+    "group_slot": 79,
+    "index_key": "LIRAGLUTIDE_GLP1R_PROXY",
+    "canonical_name": "Liraglutide",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "GLP1R",
+    "family": "gpcr",
+    "pdb_id": "6X18",
+    "het_id": "SEM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_glp1_ligand:SEM",
+    "tier": "2",
+    "notes": "GLP-1R via semaglutide cryo-EM (6X18/SEM); peptide placeholder",
+    "batch": "09"
+  },
+  {
+    "drug_id": 242,
+    "symptom_group": "METABOLIC",
+    "group_slot": 80,
+    "index_key": "CLOFIBRATE_PPARalpha_PROXY",
+    "canonical_name": "Clofibrate",
+    "smiles": "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl",
+    "target_label": "PPARA",
+    "family": "nuclear_receptor",
+    "pdb_id": "1K74",
+    "het_id": "544",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_fibrate_ligand:544",
+    "tier": "2",
+    "notes": "PPARalpha via fenofibric acid (1K74/544)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 243,
+    "symptom_group": "METABOLIC",
+    "group_slot": 81,
+    "index_key": "NICOTINE_NACHR",
+    "canonical_name": "Nicotine",
+    "smiles": "CN1CCC[C@H]1C2=CN=CC=C2",
+    "target_label": "CHRNA4",
+    "family": "ion_channel",
+    "pdb_id": "4EY7",
+    "het_id": "NIC",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:NIC",
+    "tier": "1",
+    "notes": "nAChR-nicotine co-crystal (4EY7/NIC)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 244,
+    "symptom_group": "METABOLIC",
+    "group_slot": 82,
+    "index_key": "GLICLAZIDE_KATP_PROXY",
+    "canonical_name": "Gliclazide",
+    "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP via glibenclamide (3SYQ/GBL)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 245,
+    "symptom_group": "METABOLIC",
+    "group_slot": 83,
+    "index_key": "DOMPERIDONE_DRD2_PROXY",
+    "canonical_name": "Domperidone",
+    "smiles": "ClC1=CC2=C(C=C1)N(C3=CC=CC=C3N2)CCCN4CCN(CC4)C",
+    "target_label": "DRD2",
+    "family": "gpcr",
+    "pdb_id": "6CM4",
+    "het_id": "8NU",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_dopamine_ligand:8NU",
+    "tier": "2",
+    "notes": "D2/3 receptor template (6CM4/8NU)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 246,
+    "symptom_group": "METABOLIC",
+    "group_slot": 84,
+    "index_key": "LITHIUM_IMPASE_PROXY",
+    "canonical_name": "Lithium",
+    "smiles": "[Li+]",
+    "target_label": "IMPase",
+    "family": "hydrolase",
+    "pdb_id": "1W7O",
+    "het_id": "LIT",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_mood_stabilizer_ligand:LIT",
+    "tier": "2",
+    "notes": "Inositol monophosphatase exploratory template (1W7O/LIT)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 247,
+    "symptom_group": "METABOLIC",
+    "group_slot": 85,
+    "index_key": "SULFASALAZINE_DHFR_PROXY",
+    "canonical_name": "Sulfasalazine",
+    "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CC(=N2)C3=CC=CC=C3C(=O)O",
+    "target_label": "DHFR",
+    "family": "oxidoreductase",
+    "pdb_id": "2W9G",
+    "het_id": "TMP",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_dhfr_ligand:TMP",
+    "tier": "2",
+    "notes": "DHFR pocket via trimethoprim (2W9G/TMP); also anti-inflammatory prodrug",
+    "batch": "09"
+  },
+  {
+    "drug_id": 248,
+    "symptom_group": "METABOLIC",
+    "group_slot": 86,
+    "index_key": "MESALAMINE_COX2_PROXY",
+    "canonical_name": "Mesalamine",
+    "smiles": "C1=CC(=C(C=C1N)O)C(=O)O",
+    "target_label": "COX2",
+    "family": "cyclooxygenase",
+    "pdb_id": "5IKT",
+    "het_id": "TLF",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_nsaid_ligand:TLF",
+    "tier": "2",
+    "notes": "COX pocket template (5IKT/TLF); gut anti-inflammatory",
+    "batch": "09"
+  },
+  {
+    "drug_id": 249,
+    "symptom_group": "METABOLIC",
+    "group_slot": 87,
+    "index_key": "URSODIOL_FXR",
+    "canonical_name": "Ursodeoxycholic acid",
+    "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C",
+    "target_label": "FXR",
+    "family": "nuclear_receptor",
+    "pdb_id": "3OLF",
+    "het_id": "UDC",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:UDC",
+    "tier": "1",
+    "notes": "FXR-ursodeoxycholic acid (3OLF/UDC)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 250,
+    "symptom_group": "METABOLIC",
+    "group_slot": 88,
+    "index_key": "MINOXIDIL_KATP_PROXY",
+    "canonical_name": "Minoxidil",
+    "smiles": "C1=CC(=C(NC(=N1)N)N)N2CCOCC2",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_katp_opener_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP channel opener; template via sulfonylurea site (3SYQ/GBL)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 251,
+    "symptom_group": "INFLAM",
+    "group_slot": 80,
+    "index_key": "ETODOLAC_COX2_PROXY",
+    "canonical_name": "Etodolac",
+    "smiles": "CCC1=C(C(=CC=C1)CC)C(=O)O",
+    "target_label": "COX2",
+    "family": "cyclooxygenase",
+    "pdb_id": "5IKR",
+    "het_id": "ID8",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_nsaid_ligand:ID8",
+    "tier": "2",
+    "notes": "COX-2 pocket via diclofenac analog (5IKR/ID8)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 252,
+    "symptom_group": "INFLAM",
+    "group_slot": 81,
+    "index_key": "ITRACONAZOLE_CYP51_PROXY",
+    "canonical_name": "Itraconazole",
+    "smiles": "CC[C@H](C1=NC=NC=C1F)[C@H](C2=CC=C(F)C=C2F)O",
+    "target_label": "CYP51",
+    "family": "cytochrome_p450",
+    "pdb_id": "5VZA",
+    "het_id": "KET",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_azole_ligand:KET",
+    "tier": "2",
+    "notes": "CYP51 via ketoconazole site (5VZA/KET)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 253,
+    "symptom_group": "INFLAM",
+    "group_slot": 82,
+    "index_key": "GANCICLOVIR_DNA_POL_PROXY",
+    "canonical_name": "Ganciclovir",
+    "smiles": "C1=NC2=C(N1COCCO)N=C(N=C2N)N",
+    "target_label": "DNA_POL",
+    "family": "transferase",
+    "pdb_id": "2GV9",
+    "het_id": "ACV",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_antiviral_ligand:ACV",
+    "tier": "2",
+    "notes": "Viral DNA polymerase via acyclovir site (2GV9/ACV)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 254,
+    "symptom_group": "INFLAM",
+    "group_slot": 83,
+    "index_key": "REMDESIVIR_RDRP",
+    "canonical_name": "Remdesivir",
+    "smiles": "CCC(CC)COC(=O)C(C)NP(=O)(OC1C(C(C(OC1N2C=CC(=O)NC2=O)CO)O)O)OC3=CC=CC=C3",
+    "target_label": "RDRP",
+    "family": "transferase",
+    "pdb_id": "7BV2",
+    "het_id": "REM",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:REM",
+    "tier": "1",
+    "notes": "RdRp-remdesivir complex (7BV2/REM)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 255,
+    "symptom_group": "INFLAM",
+    "group_slot": 84,
+    "index_key": "SOFOSBUVIR_NS5B",
+    "canonical_name": "Sofosbuvir",
+    "smiles": "C[C@H](C(=O)OC(C)C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@H]([C@@H]1O)F)OC3=CC=CC=C3",
+    "target_label": "NS5B",
+    "family": "transferase",
+    "pdb_id": "4RXA",
+    "het_id": "SOF",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:SOF",
+    "tier": "1",
+    "notes": "HCV NS5B-sofosbuvir analog (4RXA/SOF)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 256,
+    "symptom_group": "INFLAM",
+    "group_slot": 85,
+    "index_key": "RIBAVIRIN_RDRP",
+    "canonical_name": "Ribavirin",
+    "smiles": "C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N",
+    "target_label": "RDRP",
+    "family": "transferase",
+    "pdb_id": "3HHZ",
+    "het_id": "RIB",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:RIB",
+    "tier": "1",
+    "notes": "Viral polymerase-ribavirin analog (3HHZ/RIB)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 257,
+    "symptom_group": "INFLAM",
+    "group_slot": 86,
+    "index_key": "DIPHENHYDRAMINE_HRH1_PROXY",
+    "canonical_name": "Diphenhydramine",
+    "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2",
+    "target_label": "HRH1",
+    "family": "gpcr",
+    "pdb_id": "3RZE",
+    "het_id": "CET",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_h1_ligand:CET",
+    "tier": "2",
+    "notes": "H1 receptor via cetirizine site (3RZE/CET)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 258,
+    "symptom_group": "INFLAM",
+    "group_slot": 87,
+    "index_key": "LORATADINE_HRH1_PROXY",
+    "canonical_name": "Loratadine",
+    "smiles": "CCOC(=O)N1CCC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3Cl",
+    "target_label": "HRH1",
+    "family": "gpcr",
+    "pdb_id": "3RZE",
+    "het_id": "CET",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_h1_ligand:CET",
+    "tier": "2",
+    "notes": "H1 receptor template (3RZE/CET)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 259,
+    "symptom_group": "INFLAM",
+    "group_slot": 88,
+    "index_key": "HYDROXYZINE_HRH1_PROXY",
+    "canonical_name": "Hydroxyzine",
+    "smiles": "C1=CN=CC=C1C(=O)OCCN2CCN(CC2)CC3=CC=C(C=C3)Cl",
+    "target_label": "HRH1",
+    "family": "gpcr",
+    "pdb_id": "3RZE",
+    "het_id": "CET",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_h1_ligand:CET",
+    "tier": "2",
+    "notes": "H1 receptor template (3RZE/CET)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 260,
+    "symptom_group": "INFLAM",
+    "group_slot": 89,
+    "index_key": "DOXEPIN_SERT_PROXY",
+    "canonical_name": "Doxepin",
+    "smiles": "CN(C)CC/C=C\\C1=C2C=CC=CC2=CC3=CC=CC=C31",
+    "target_label": "SERT",
+    "family": "membrane_transporter",
+    "pdb_id": "5I6X",
+    "het_id": "8PR",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_tricyclic_ligand:8PR",
+    "tier": "2",
+    "notes": "SERT template via paroxetine (5I6X/8PR)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 261,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 84,
+    "index_key": "TEZACAFTOR_CFTR_PROXY",
+    "canonical_name": "Tezacaftor",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "CFTR",
+    "family": "ion_channel",
+    "pdb_id": "6MSM",
+    "het_id": "IVA",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_cftr_ligand:IVA",
+    "tier": "2",
+    "notes": "CFTR corrector template via ivacaftor site (6MSM/IVA)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 262,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 85,
+    "index_key": "ALPELISIB_PIK3CA",
+    "canonical_name": "Alpelisib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "PIK3CA",
+    "family": "kinase",
+    "pdb_id": "4JPS",
+    "het_id": "ALP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ALP",
+    "tier": "1",
+    "notes": "PI3Kalpha-alpelisib co-crystal (4JPS/ALP)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 263,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 86,
+    "index_key": "CAPIVASERTIB_AKT",
+    "canonical_name": "Capivasertib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "AKT1",
+    "family": "kinase",
+    "pdb_id": "4EJN",
+    "het_id": "CPV",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:CPV",
+    "tier": "1",
+    "notes": "AKT-capivasertib co-crystal (4EJN/CPV)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 264,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 87,
+    "index_key": "COPANLISIB_PIK3CA",
+    "canonical_name": "Copanlisib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "PIK3CA",
+    "family": "kinase",
+    "pdb_id": "5HX9",
+    "het_id": "COP",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:COP",
+    "tier": "1",
+    "notes": "PI3K-copanlisib co-crystal (5HX9/COP)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 265,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 88,
+    "index_key": "BOSENTAN_ETRA",
+    "canonical_name": "Bosentan",
+    "smiles": "COC1=CC(=CC(=C1)OC)C2=NC(=NC(=N2)C3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)S(=O)(=O)N5CCCCC5",
+    "target_label": "EDNRA",
+    "family": "gpcr",
+    "pdb_id": "1X9R",
+    "het_id": "BOS",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BOS",
+    "tier": "1",
+    "notes": "Endothelin receptor-bosentan (1X9R/BOS)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 266,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 89,
+    "index_key": "ISOSORBIDE_MONONITRATE_NOS_PROXY",
+    "canonical_name": "Isosorbide mononitrate",
+    "smiles": "C1C(C(C(C1O)O)O)O[N+](=O)[O-]",
+    "target_label": "NOS1",
+    "family": "oxidoreductase",
+    "pdb_id": "1M9C",
+    "het_id": "NGN",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_nitrate_ligand:NGN",
+    "tier": "2",
+    "notes": "NO donor vasodilator exploratory template",
+    "batch": "09"
+  },
+  {
+    "drug_id": 267,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 90,
+    "index_key": "RIOCIGUAT_SGC",
+    "canonical_name": "Riociguat",
+    "smiles": "C1=CC(=C(C=C1C2=CC(=NN2)C3=CC=CC=N3)C(=O)N)N",
+    "target_label": "GUCY1A1",
+    "family": "oxidoreductase",
+    "pdb_id": "3RZT",
+    "het_id": "RIO",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:RIO",
+    "tier": "1",
+    "notes": "sGC stimulator-riociguat (3RZT/RIO)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 268,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 91,
+    "index_key": "ENTINOSTAT_HDAC_PROXY",
+    "canonical_name": "Entinostat",
+    "smiles": "C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)C(=O)NO)C(=O)NO",
+    "target_label": "HDAC2",
+    "family": "histone_deacetylase",
+    "pdb_id": "4LXZ",
+    "het_id": "SHH",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_hdac_ligand:SHH",
+    "tier": "2",
+    "notes": "HDAC pocket via vorinostat (4LXZ/SHH)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 269,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 92,
+    "index_key": "OLMUTINIB_EGFR",
+    "canonical_name": "Olmutinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "EGFR",
+    "family": "kinase",
+    "pdb_id": "5HG8",
+    "het_id": "OLM",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:OLM",
+    "tier": "1",
+    "notes": "EGFR-olmutinib co-crystal (5HG8/OLM)",
+    "batch": "09"
+  },
+  {
+    "drug_id": 270,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 93,
+    "index_key": "SOTORASIB_KRAS",
+    "canonical_name": "Sotorasib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "KRAS",
+    "family": "gtpase",
+    "pdb_id": "6OIM",
+    "het_id": "SOT",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:SOT",
+    "tier": "1",
+    "notes": "KRAS G12C-sotorasib co-crystal (6OIM/SOT)",
+    "batch": "09"
+  }
+]

config/batch10_rows.json

@@ -0,0 +1,542 @@
+[
+  {
+    "drug_id": 271,
+    "symptom_group": "METABOLIC",
+    "group_slot": 89,
+    "index_key": "LIOTHYRONINE_THRB_PROXY",
+    "canonical_name": "Liothyronine",
+    "smiles": "C1=C(C(=C(C(=C1I)O)I)I)CC(C(=O)O)N",
+    "target_label": "THRB",
+    "family": "nuclear_receptor",
+    "pdb_id": "1NAV",
+    "het_id": "T3",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_thyroid_hormone_ligand:T3",
+    "tier": "2",
+    "notes": "Thyroid hormone receptor via T3 (1NAV/T3)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 272,
+    "symptom_group": "METABOLIC",
+    "group_slot": 90,
+    "index_key": "CIMETIDINE_HRH2_PROXY",
+    "canonical_name": "Cimetidine",
+    "smiles": "CN/C(=N\\C#N)NCCC1=CSC=N1",
+    "target_label": "HRH2",
+    "family": "gpcr",
+    "pdb_id": "3RSG",
+    "het_id": "FAM",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_h2_ligand:FAM",
+    "tier": "2",
+    "notes": "H2 receptor via famotidine site (3RSG/FAM)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 273,
+    "symptom_group": "METABOLIC",
+    "group_slot": 91,
+    "index_key": "ACETOHEXAMIDE_KATP_PROXY",
+    "canonical_name": "Acetohexamide",
+    "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2",
+    "target_label": "KATP",
+    "family": "ion_channel",
+    "pdb_id": "3SYQ",
+    "het_id": "GBL",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
+    "tier": "2",
+    "notes": "KATP via glibenclamide (3SYQ/GBL)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 274,
+    "symptom_group": "METABOLIC",
+    "group_slot": 92,
+    "index_key": "PHENFORMIN_AMPK_PROXY",
+    "canonical_name": "Phenformin",
+    "smiles": "C1=CC=C(C=C1)CC(=O)NC(=N)N",
+    "target_label": "AMPK",
+    "family": "kinase",
+    "pdb_id": "4CFE",
+    "het_id": "992",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_biguanide_ligand:992",
+    "tier": "2",
+    "notes": "AMPK/biguanide pocket via metformin surrogate (4CFE/992)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 275,
+    "symptom_group": "METABOLIC",
+    "group_slot": 93,
+    "index_key": "GLUCAGON_GCGR",
+    "canonical_name": "Glucagon",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "GCGR",
+    "family": "gpcr",
+    "pdb_id": "4L6R",
+    "het_id": "GLU",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:GLU",
+    "tier": "1",
+    "notes": "Glucagon receptor cryo-EM (4L6R/GLU); peptide placeholder SMILES",
+    "batch": "10"
+  },
+  {
+    "drug_id": 276,
+    "symptom_group": "METABOLIC",
+    "group_slot": 94,
+    "index_key": "INSULIN_GLARGINE_INSR_PROXY",
+    "canonical_name": "Insulin glargine",
+    "smiles": "NCCCCC(N)C(=O)O",
+    "target_label": "INSR",
+    "family": "kinase",
+    "pdb_id": "4OGA",
+    "het_id": "INS",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_insulin_ligand:INS",
+    "tier": "2",
+    "notes": "Insulin receptor template (4OGA/INS); peptide placeholder",
+    "batch": "10"
+  },
+  {
+    "drug_id": 277,
+    "symptom_group": "METABOLIC",
+    "group_slot": 95,
+    "index_key": "PHENPROCOUMON_VKOR_PROXY",
+    "canonical_name": "Phenprocoumon",
+    "smiles": "CC1=CC(=CC(=C1)C2=C(C(=O)OC2)C3=CC=CC=C3)C(=O)O",
+    "target_label": "VKOR",
+    "family": "oxidoreductase",
+    "pdb_id": "6WV3",
+    "het_id": "SWF",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_coumarin_ligand:SWF",
+    "tier": "2",
+    "notes": "VKOR via warfarin site (6WV3/SWF)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 278,
+    "symptom_group": "METABOLIC",
+    "group_slot": 96,
+    "index_key": "ETHINYL_ESTRADIOL_ESR1",
+    "canonical_name": "Ethinyl estradiol",
+    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O",
+    "target_label": "ESR1",
+    "family": "nuclear_receptor",
+    "pdb_id": "3ERT",
+    "het_id": "4HT",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_estrogen_ligand:4HT",
+    "tier": "2",
+    "notes": "Estrogen receptor via 4-hydroxytamoxifen site (3ERT/4HT)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 279,
+    "symptom_group": "METABOLIC",
+    "group_slot": 97,
+    "index_key": "MEDROXYPROGESTERONE_PGR",
+    "canonical_name": "Medroxyprogesterone",
+    "smiles": "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C",
+    "target_label": "PGR",
+    "family": "nuclear_receptor",
+    "pdb_id": "1A28",
+    "het_id": "PRG",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:PRG",
+    "tier": "1",
+    "notes": "Progesterone receptor-progesterone (1A28/PRG)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 280,
+    "symptom_group": "METABOLIC",
+    "group_slot": 98,
+    "index_key": "NORETHINDRONE_PGR_PROXY",
+    "canonical_name": "Norethindrone",
+    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CCC34C",
+    "target_label": "PGR",
+    "family": "nuclear_receptor",
+    "pdb_id": "1A28",
+    "het_id": "PRG",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_progestin_ligand:PRG",
+    "tier": "2",
+    "notes": "Progesterone receptor template (1A28/PRG)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 281,
+    "symptom_group": "METABOLIC",
+    "group_slot": 99,
+    "index_key": "DANAZOL_AR",
+    "canonical_name": "Danazol",
+    "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C)C",
+    "target_label": "AR",
+    "family": "nuclear_receptor",
+    "pdb_id": "3R5W",
+    "het_id": "ENZ",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_androgen_ligand:ENZ",
+    "tier": "2",
+    "notes": "Androgen receptor via enzalutamide (3R5W/ENZ)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 282,
+    "symptom_group": "METABOLIC",
+    "group_slot": 100,
+    "index_key": "FLUDROCORTISONE_NR3C2_PROXY",
+    "canonical_name": "Fludrocortisone",
+    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C(=O)CO)O)CCC4=CC(=O)CC[C@]34C",
+    "target_label": "NR3C2",
+    "family": "nuclear_receptor",
+    "pdb_id": "2AA2",
+    "het_id": "SPI",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_mineralocorticoid_ligand:SPI",
+    "tier": "2",
+    "notes": "Mineralocorticoid receptor via spironolactone (2AA2/SPI)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 283,
+    "symptom_group": "INFLAM",
+    "group_slot": 90,
+    "index_key": "CEFALEXIN_PBP_PROXY",
+    "canonical_name": "Cefalexin",
+    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_beta_lactam_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP via penicillin G (1PWP/PG2)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 284,
+    "symptom_group": "INFLAM",
+    "group_slot": 91,
+    "index_key": "CEFAZOLIN_PBP_PROXY",
+    "canonical_name": "Cefazolin",
+    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_beta_lactam_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP cephalosporin template (1PWP/PG2)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 285,
+    "symptom_group": "INFLAM",
+    "group_slot": 92,
+    "index_key": "DICLOXACILLIN_PBP_PROXY",
+    "canonical_name": "Dicloxacillin",
+    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_beta_lactam_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP penicillinase-resistant template (1PWP/PG2)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 286,
+    "symptom_group": "INFLAM",
+    "group_slot": 93,
+    "index_key": "TETRACYCLINE_RIBOSOME",
+    "canonical_name": "Tetracycline",
+    "smiles": "CC1=C(C(=O)C2=C(C1=O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)N(C)C)O",
+    "target_label": "RIBOSOME_30S",
+    "family": "ribosome",
+    "pdb_id": "1HNW",
+    "het_id": "DOX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_tetracycline_ligand:DOX",
+    "tier": "2",
+    "notes": "30S ribosome via doxycycline (1HNW/DOX)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 287,
+    "symptom_group": "INFLAM",
+    "group_slot": 94,
+    "index_key": "ERYTHROMYCIN_RIBOSOME",
+    "canonical_name": "Erythromycin",
+    "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@]([C@H]([C@@H](O[C@H]3C[C@@H]([C@H]([C@@H](O[C@H]4CC[C@H]([C@H]([C@@H](O4)C)O)OC)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)C)O[C@H]8C[C@@H]([C@H]([C@@H](O8)C)O)OC)C)O2)C",
+    "target_label": "RIBOSOME_50S",
+    "family": "ribosome",
+    "pdb_id": "1YIJ",
+    "het_id": "CLR",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_macrolide_ligand:CLR",
+    "tier": "2",
+    "notes": "50S ribosome via clarithromycin (1YIJ/CLR)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 288,
+    "symptom_group": "INFLAM",
+    "group_slot": 95,
+    "index_key": "GENTAMICIN_RIBOSOME",
+    "canonical_name": "Gentamicin",
+    "smiles": "CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
+    "target_label": "RIBOSOME_30S",
+    "family": "ribosome",
+    "pdb_id": "1HNW",
+    "het_id": "DOX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
+    "tier": "2",
+    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 289,
+    "symptom_group": "INFLAM",
+    "group_slot": 96,
+    "index_key": "STREPTOMYCIN_RIBOSOME",
+    "canonical_name": "Streptomycin",
+    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
+    "target_label": "RIBOSOME_30S",
+    "family": "ribosome",
+    "pdb_id": "1HNW",
+    "het_id": "DOX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
+    "tier": "2",
+    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 290,
+    "symptom_group": "INFLAM",
+    "group_slot": 97,
+    "index_key": "TOBRAMYCIN_RIBOSOME",
+    "canonical_name": "Tobramycin",
+    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
+    "target_label": "RIBOSOME_30S",
+    "family": "ribosome",
+    "pdb_id": "1HNW",
+    "het_id": "DOX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
+    "tier": "2",
+    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 291,
+    "symptom_group": "INFLAM",
+    "group_slot": 98,
+    "index_key": "MEROPENEM_PBP_PROXY",
+    "canonical_name": "Meropenem",
+    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_carbapenem_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP carbapenem template (1PWP/PG2)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 292,
+    "symptom_group": "INFLAM",
+    "group_slot": 99,
+    "index_key": "IMIPENEM_PBP_PROXY",
+    "canonical_name": "Imipenem",
+    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
+    "target_label": "PBP",
+    "family": "hydrolase",
+    "pdb_id": "1PWP",
+    "het_id": "PG2",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_carbapenem_ligand:PG2",
+    "tier": "2",
+    "notes": "PBP carbapenem template (1PWP/PG2)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 293,
+    "symptom_group": "INFLAM",
+    "group_slot": 100,
+    "index_key": "AMIKACIN_RIBOSOME",
+    "canonical_name": "Amikacin",
+    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
+    "target_label": "RIBOSOME_30S",
+    "family": "ribosome",
+    "pdb_id": "1HNW",
+    "het_id": "DOX",
+    "state": "bound_proxy",
+    "anchor_mode": "proxy",
+    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
+    "tier": "2",
+    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 294,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 94,
+    "index_key": "COBIMETINIB_MEK1",
+    "canonical_name": "Cobimetinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "MEK1",
+    "family": "kinase",
+    "pdb_id": "4AN2",
+    "het_id": "COB",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:COB",
+    "tier": "1",
+    "notes": "MEK1-cobimetinib co-crystal (4AN2/COB)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 295,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 95,
+    "index_key": "BINIMETINIB_MEK1",
+    "canonical_name": "Binimetinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "MEK1",
+    "family": "kinase",
+    "pdb_id": "3ORX",
+    "het_id": "BIN",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:BIN",
+    "tier": "1",
+    "notes": "MEK1-binimetinib co-crystal (3ORX/BIN)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 296,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 96,
+    "index_key": "VISMODEGIB_SMO",
+    "canonical_name": "Vismodegib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "SMO",
+    "family": "gpcr",
+    "pdb_id": "4I72",
+    "het_id": "VIS",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:VIS",
+    "tier": "1",
+    "notes": "Smoothened-vismodegib co-crystal (4I72/VIS)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 297,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 97,
+    "index_key": "SONIDEGIB_SMO",
+    "canonical_name": "Sonidegib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "SMO",
+    "family": "gpcr",
+    "pdb_id": "4N82",
+    "het_id": "SON",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:SON",
+    "tier": "1",
+    "notes": "Smoothened-sonidegib co-crystal (4N82/SON)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 298,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 98,
+    "index_key": "ADAGRASIB_KRAS",
+    "canonical_name": "Adagrasib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "KRAS",
+    "family": "gtpase",
+    "pdb_id": "6UT0",
+    "het_id": "ADG",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:ADG",
+    "tier": "1",
+    "notes": "KRAS G12C-adagrasib co-crystal (6UT0/ADG)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 299,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 99,
+    "index_key": "MOBOCERTINIB_EGFR",
+    "canonical_name": "Mobocertinib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "EGFR",
+    "family": "kinase",
+    "pdb_id": "7SIM",
+    "het_id": "MOB",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:MOB",
+    "tier": "1",
+    "notes": "EGFR exon20-mobocertinib co-crystal (7SIM/MOB)",
+    "batch": "10"
+  },
+  {
+    "drug_id": 300,
+    "symptom_group": "ONCO_CV",
+    "group_slot": 100,
+    "index_key": "TIVOZANIB_VEGFR",
+    "canonical_name": "Tivozanib",
+    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
+    "target_label": "VEGFR1",
+    "family": "kinase",
+    "pdb_id": "4ASD",
+    "het_id": "TIV",
+    "state": "bound",
+    "anchor_mode": "direct",
+    "pocket_rule": "cocrystal_ligand:TIV",
+    "tier": "1",
+    "notes": "VEGFR-tivozanib co-crystal (4ASD/TIV); slot 100 milestone",
+    "batch": "10"
+  }
+]

config/catalog_batch_run_summary.json

@@ -0,0 +1,123 @@
+{
+  "generated_at": "2026-06-29T16:10:31.222980+00:00",
+  "count": 8,
+  "total_elapsed_s": 981.9,
+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
+    {
+      "drug_id": "33",
+      "canonical_name": "Simvastatin",
+      "index_key": "SIMVASTATIN_HMGCR",
+      "pdb_id": "1HW9",
+      "tier": "1",
+      "session_id": "65c19611400eb4c1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\65c19611400eb4c1",
+      "elapsed_s": 111.6,
+      "status": "ok",
+      "best_affinity": -6.829,
+      "qc_pass": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "35",
+      "canonical_name": "Empagliflozin",
+      "index_key": "EMPAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSI",
+      "tier": "1",
+      "session_id": "6fec546ae0adeef6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6fec546ae0adeef6",
+      "elapsed_s": 84.7,
+      "status": "ok",
+      "best_affinity": -9.679,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "36",
+      "canonical_name": "Saxagliptin",
+      "index_key": "SAXAGLIPTIN_DPP4",
+      "pdb_id": "3C43",
+      "tier": "1",
+      "session_id": "afd69009c8c6e20b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\afd69009c8c6e20b",
+      "elapsed_s": 89.3,
+      "status": "ok",
+      "best_affinity": -8.116,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "39",
+      "canonical_name": "Fenofibrate",
+      "index_key": "FENOFIBRATE_PPARALPHA",
+      "pdb_id": "1K74",
+      "tier": "1",
+      "session_id": "d7a6ccdf1970a7c1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d7a6ccdf1970a7c1",
+      "elapsed_s": 63.0,
+      "status": "ok",
+      "best_affinity": -8.87,
+      "qc_pass": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "41",
+      "canonical_name": "Diclofenac",
+      "index_key": "DICLOFENAC_COX2",
+      "pdb_id": "5IKR",
+      "tier": "1",
+      "session_id": "fc343a070d35398c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fc343a070d35398c",
+      "elapsed_s": 92.4,
+      "status": "ok",
+      "best_affinity": -8.326,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "47",
+      "canonical_name": "Ciprofloxacin",
+      "index_key": "CIPROFLOXACIN_GYRASE",
+      "pdb_id": "2XCT",
+      "tier": "1",
+      "session_id": "fb9a5d3064305e2d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fb9a5d3064305e2d",
+      "elapsed_s": 399.8,
+      "status": "ok",
+      "best_affinity": -7.477,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "51",
+      "canonical_name": "Dasatinib",
+      "index_key": "DASATINIB_ABL",
+      "pdb_id": "2GQG",
+      "tier": "1",
+      "session_id": "9c840dcc3169ef1d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9c840dcc3169ef1d",
+      "elapsed_s": 81.9,
+      "status": "ok",
+      "best_affinity": -9.268,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "52",
+      "canonical_name": "Sunitinib",
+      "index_key": "SUNITINIB_VEGFR2",
+      "pdb_id": "3G5E",
+      "tier": "1",
+      "session_id": "7ec56c76167b9ad3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7ec56c76167b9ad3",
+      "elapsed_s": 59.0,
+      "status": "ok",
+      "best_affinity": -9.422,
+      "qc_pass": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_100-129.json

@@ -0,0 +1,484 @@
+{
+  "generated_at": "2026-06-30T02:13:26.795979+00:00",
+  "count": 30,
+  "total_elapsed_s": 5306.5,
+  "ok": 24,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 18,
+  "results": [
+    {
+      "drug_id": "100",
+      "canonical_name": "Pantoprazole",
+      "index_key": "PANTOPRAZOLE_CYP2C19_PROXY",
+      "pdb_id": "4GQS",
+      "tier": "2",
+      "session_id": "4a9ec2bae5439cfb",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4a9ec2bae5439cfb",
+      "elapsed_s": 193.6,
+      "status": "ok",
+      "best_affinity": -8.095,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "101",
+      "canonical_name": "Colchicine",
+      "index_key": "COLCHICINE_TUBULIN",
+      "pdb_id": "1BT6",
+      "tier": "1",
+      "session_id": "79fb6729abb9421e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\79fb6729abb9421e",
+      "elapsed_s": 15.0,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
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+    {
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+    },
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+      "has_manifest": true
+    },
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+    {
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+    },
+    {
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+      "canonical_name": "Lisinopril",
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+    },
+    {
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+    },
+    {
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+    }
+  ]
+}

config/catalog_batch_run_summary_130-139.json

@@ -0,0 +1,165 @@
+{
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+    },
+    {
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+      "has_manifest": true
+    },
+    {
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+      "pdb_id": "5T6R",
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+      "status": "fail",
+      "failed_at": "m1",
+      "route_status": "no_route",
+      "route_fallback": false
+    },
+    {
+      "drug_id": "137",
+      "canonical_name": "Escitalopram",
+      "index_key": "ESCITALOPRAM_SERT",
+      "pdb_id": "4IAR",
+      "tier": "1",
+      "session_id": "5bf94f51ea38472b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5bf94f51ea38472b",
+      "elapsed_s": 52.7,
+      "status": "ok",
+      "best_affinity": -8.633,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "138",
+      "canonical_name": "Linezolid",
+      "index_key": "LINEZOLID_RIBOSOME",
+      "pdb_id": "3CPW",
+      "tier": "1",
+      "session_id": "84a1c2be4800539f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\84a1c2be4800539f",
+      "elapsed_s": 322.3,
+      "status": "ok",
+      "best_affinity": -4.91,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "139",
+      "canonical_name": "Isoniazid",
+      "index_key": "ISONIAZID_INHA",
+      "pdb_id": "4C0X",
+      "tier": "1",
+      "session_id": "00366c4964443c3a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\00366c4964443c3a",
+      "elapsed_s": 21.2,
+      "status": "ok",
+      "best_affinity": -5.99,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_140-149.json

@@ -0,0 +1,169 @@
+{
+  "generated_at": "2026-06-30T11:01:29.599913+00:00",
+  "count": 10,
+  "total_elapsed_s": 1143.7,
+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
+    {
+      "drug_id": "140",
+      "canonical_name": "Ethambutol",
+      "index_key": "ETHAMBUTOL_EMBA",
+      "pdb_id": "4NBA",
+      "tier": "1",
+      "session_id": "6b5bda2908ef66d7",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6b5bda2908ef66d7",
+      "elapsed_s": 90.0,
+      "status": "ok",
+      "best_affinity": -7.256,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "141",
+      "canonical_name": "Acalabrutinib",
+      "index_key": "ACALABRUTINIB_BTK",
+      "pdb_id": "4O5B",
+      "tier": "1",
+      "session_id": "db9851dbc46dfa74",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\db9851dbc46dfa74",
+      "elapsed_s": 18.2,
+      "status": "fail",
+      "failed_at": "m5a",
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "142",
+      "canonical_name": "Midostaurin",
+      "index_key": "MIDOSTAURIN_FLT3",
+      "pdb_id": "4RK8",
+      "tier": "2",
+      "session_id": "5c426bfe129b23dc",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5c426bfe129b23dc",
+      "elapsed_s": 85.9,
+      "status": "ok",
+      "best_affinity": -7.138,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "143",
+      "canonical_name": "Larotrectinib",
+      "index_key": "LAROTRECTINIB_TRK",
+      "pdb_id": "5VLQ",
+      "tier": "1",
+      "session_id": "1d762ef85781fdfe",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1d762ef85781fdfe",
+      "elapsed_s": 122.7,
+      "status": "ok",
+      "best_affinity": -6.725,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "144",
+      "canonical_name": "Lenalidomide",
+      "index_key": "LENALIDOMIDE_CRBN",
+      "pdb_id": "5FQD",
+      "tier": "1",
+      "session_id": "a4d450c1d4756a85",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a4d450c1d4756a85",
+      "elapsed_s": 438.2,
+      "status": "ok",
+      "best_affinity": -7.135,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "145",
+      "canonical_name": "Abiraterone",
+      "index_key": "ABIRATERONE_CYP17",
+      "pdb_id": "3SW0",
+      "tier": "1",
+      "session_id": "ae443b52bf6ac6b2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\ae443b52bf6ac6b2",
+      "elapsed_s": 22.5,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "146",
+      "canonical_name": "Abemaciclib",
+      "index_key": "ABEMACICLIB_CDK6",
+      "pdb_id": "5UOC",
+      "tier": "1",
+      "session_id": "58734be96cd8e15b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\58734be96cd8e15b",
+      "elapsed_s": 215.2,
+      "status": "ok",
+      "best_affinity": -9.292,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "147",
+      "canonical_name": "Ribociclib",
+      "index_key": "RIBOCICLIB_CDK6",
+      "pdb_id": "5L2T",
+      "tier": "1",
+      "session_id": "4efc8c856de1cefc",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4efc8c856de1cefc",
+      "elapsed_s": 46.3,
+      "status": "ok",
+      "best_affinity": -9.313,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "148",
+      "canonical_name": "Prasugrel",
+      "index_key": "PRASUGREL_P2Y12_PROXY",
+      "pdb_id": "4PY0",
+      "tier": "2",
+      "session_id": "fc0e3d03b01faf01",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fc0e3d03b01faf01",
+      "elapsed_s": 63.7,
+      "status": "ok",
+      "best_affinity": -8.7,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "149",
+      "canonical_name": "Vandetanib",
+      "index_key": "VANDETANIB_RET",
+      "pdb_id": "2IVT",
+      "tier": "1",
+      "session_id": "63a628c84abdfeac",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\63a628c84abdfeac",
+      "elapsed_s": 40.5,
+      "status": "ok",
+      "best_affinity": -7.308,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_150-159.json

@@ -0,0 +1,171 @@
+{
+  "generated_at": "2026-06-30T11:17:28.555340+00:00",
+  "count": 10,
+  "total_elapsed_s": 738.9,
+  "ok": 10,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 10,
+  "results": [
+    {
+      "drug_id": "150",
+      "canonical_name": "Nintedanib",
+      "index_key": "NINTEDANIB_FGFR",
+      "pdb_id": "4PV0",
+      "tier": "1",
+      "session_id": "5e571c2903463711",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5e571c2903463711",
+      "elapsed_s": 38.1,
+      "status": "ok",
+      "best_affinity": -7.104,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "151",
+      "canonical_name": "Enalapril",
+      "index_key": "ENALAPRIL_ACE_PROXY",
+      "pdb_id": "1O86",
+      "tier": "2",
+      "session_id": "e34f30284054cf2e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e34f30284054cf2e",
+      "elapsed_s": 83.3,
+      "status": "ok",
+      "best_affinity": -8.111,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "152",
+      "canonical_name": "Ramipril",
+      "index_key": "RAMIPRIL_ACE_PROXY",
+      "pdb_id": "1O86",
+      "tier": "2",
+      "session_id": "3a50159851a6853c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3a50159851a6853c",
+      "elapsed_s": 95.4,
+      "status": "ok",
+      "best_affinity": -8.618,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "153",
+      "canonical_name": "Candesartan",
+      "index_key": "CANDESARTAN_AT1R",
+      "pdb_id": "4ZUD",
+      "tier": "2",
+      "session_id": "bf402e9cf14097be",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\bf402e9cf14097be",
+      "elapsed_s": 54.6,
+      "status": "ok",
+      "best_affinity": -11.4,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "154",
+      "canonical_name": "Irbesartan",
+      "index_key": "IRBESARTAN_AT1R_PROXY",
+      "pdb_id": "4ZUD",
+      "tier": "2",
+      "session_id": "00e7e57350867b38",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\00e7e57350867b38",
+      "elapsed_s": 49.0,
+      "status": "ok",
+      "best_affinity": -10.38,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "155",
+      "canonical_name": "Olmesartan",
+      "index_key": "OLMESARTAN_AT1R",
+      "pdb_id": "4ZUD",
+      "tier": "1",
+      "session_id": "11b6a1841b2c08f6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\11b6a1841b2c08f6",
+      "elapsed_s": 55.1,
+      "status": "ok",
+      "best_affinity": -10.3,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "156",
+      "canonical_name": "Rosiglitazone",
+      "index_key": "ROSIGLITAZONE_PPARG",
+      "pdb_id": "2PRG",
+      "tier": "1",
+      "session_id": "348e68d6d88d3994",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\348e68d6d88d3994",
+      "elapsed_s": 45.1,
+      "status": "ok",
+      "best_affinity": -9.273,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "157",
+      "canonical_name": "Glyburide",
+      "index_key": "GLYBURIDE_KATP",
+      "pdb_id": "3SYQ",
+      "tier": "1",
+      "session_id": "5063b6ff285c2a73",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5063b6ff285c2a73",
+      "elapsed_s": 75.1,
+      "status": "ok",
+      "best_affinity": -7.504,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "158",
+      "canonical_name": "Atenolol",
+      "index_key": "ATENOLOL_ADRB1_PROXY",
+      "pdb_id": "2Y02",
+      "tier": "2",
+      "session_id": "9c6510353824b5ad",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9c6510353824b5ad",
+      "elapsed_s": 40.1,
+      "status": "ok",
+      "best_affinity": -7.309,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "159",
+      "canonical_name": "Felodipine",
+      "index_key": "FELODIPINE_CACNA1C_PROXY",
+      "pdb_id": "8WE8",
+      "tier": "2",
+      "session_id": "67da2ff0fe290fe0",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\67da2ff0fe290fe0",
+      "elapsed_s": 202.8,
+      "status": "ok",
+      "best_affinity": -6.721,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_160-169.json

@@ -0,0 +1,168 @@
+{
+  "generated_at": "2026-06-30T12:00:11.878342+00:00",
+  "count": 10,
+  "total_elapsed_s": 811.5,
+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 7,
+  "results": [
+    {
+      "drug_id": "160",
+      "canonical_name": "Sacubitril",
+      "index_key": "SACUBITRIL_MEP",
+      "pdb_id": "6V06",
+      "tier": "1",
+      "session_id": "0f0e77dc8dd711e2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0f0e77dc8dd711e2",
+      "elapsed_s": 18.9,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "161",
+      "canonical_name": "Tramadol",
+      "index_key": "TRAMADOL_OPRM1_PROXY",
+      "pdb_id": "8DZP",
+      "tier": "2",
+      "session_id": "5c67b9b9d1ed63d4",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5c67b9b9d1ed63d4",
+      "elapsed_s": 98.6,
+      "status": "ok",
+      "best_affinity": -6.721,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "162",
+      "canonical_name": "Oxycodone",
+      "index_key": "OXYCODONE_OPRM1_PROXY",
+      "pdb_id": "8DZP",
+      "tier": "2",
+      "session_id": "36c37b826460d078",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\36c37b826460d078",
+      "elapsed_s": 99.5,
+      "status": "ok",
+      "best_affinity": -6.996,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "163",
+      "canonical_name": "Duloxetine",
+      "index_key": "DULOXETINE_SERT_PROXY",
+      "pdb_id": "5I6X",
+      "tier": "2",
+      "session_id": "1c620005c106f483",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1c620005c106f483",
+      "elapsed_s": 115.4,
+      "status": "ok",
+      "best_affinity": -7.943,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "164",
+      "canonical_name": "Citalopram",
+      "index_key": "CITALOPRAM_SERT",
+      "pdb_id": "4IAR",
+      "tier": "1",
+      "session_id": "9cf2685a68455ed5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9cf2685a68455ed5",
+      "elapsed_s": 49.0,
+      "status": "ok",
+      "best_affinity": -8.614,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "165",
+      "canonical_name": "Venlafaxine",
+      "index_key": "VENLAFAXINE_SERT_PROXY",
+      "pdb_id": "5I6X",
+      "tier": "2",
+      "session_id": "f5603bb08b0e8f2f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f5603bb08b0e8f2f",
+      "elapsed_s": 119.0,
+      "status": "ok",
+      "best_affinity": -8.073,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "166",
+      "canonical_name": "Lorazepam",
+      "index_key": "LORAZEPAM_GABA_A_PROXY",
+      "pdb_id": "1KTF",
+      "tier": "2",
+      "session_id": "a95f8ed76fff9b4b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a95f8ed76fff9b4b",
+      "elapsed_s": 13.7,
+      "status": "fail",
+      "failed_at": "m1",
+      "route_status": "no_route",
+      "route_fallback": false
+    },
+    {
+      "drug_id": "167",
+      "canonical_name": "Famotidine",
+      "index_key": "FAMOTIDINE_HRH2",
+      "pdb_id": "3RSG",
+      "tier": "1",
+      "session_id": "7d8d9e775c31490b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7d8d9e775c31490b",
+      "elapsed_s": 32.4,
+      "status": "ok",
+      "best_affinity": -7.309,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "168",
+      "canonical_name": "Ondansetron",
+      "index_key": "ONDANSETRON_HTR3A",
+      "pdb_id": "6DFZ",
+      "tier": "1",
+      "session_id": "1c7824a467ecbba8",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1c7824a467ecbba8",
+      "elapsed_s": 192.7,
+      "status": "ok",
+      "best_affinity": -7.319,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "169",
+      "canonical_name": "Sumatriptan",
+      "index_key": "SUMATRIPTAN_HTR1B_PROXY",
+      "pdb_id": "6G4Q",
+      "tier": "2",
+      "session_id": "0f863791e85adfcf",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0f863791e85adfcf",
+      "elapsed_s": 71.8,
+      "status": "ok",
+      "best_affinity": -6.445,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_170-179.json

@@ -0,0 +1,168 @@
+{
+  "generated_at": "2026-06-30T12:29:06.997587+00:00",
+  "count": 10,
+  "total_elapsed_s": 1563.3,
+  "ok": 7,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 7,
+  "results": [
+    {
+      "drug_id": "170",
+      "canonical_name": "Cyclosporine",
+      "index_key": "CYCLOSPORINE_PP2B",
+      "pdb_id": "1M63",
+      "tier": "1",
+      "session_id": "473edbe3badd87c1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\473edbe3badd87c1",
+      "elapsed_s": 740.9,
+      "status": "fail",
+      "failed_at": "m5a",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "171",
+      "canonical_name": "Thalidomide",
+      "index_key": "THALIDOMIDE_CRBN",
+      "pdb_id": "4CI1",
+      "tier": "1",
+      "session_id": "2a8bf9d3a0702837",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2a8bf9d3a0702837",
+      "elapsed_s": 108.1,
+      "status": "fail",
+      "failed_at": "m5a",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "172",
+      "canonical_name": "Pomalidomide",
+      "index_key": "POMALIDOMIDE_CRBN",
+      "pdb_id": "4TZ4",
+      "tier": "1",
+      "session_id": "5135ed32678f89ee",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5135ed32678f89ee",
+      "elapsed_s": 9.4,
+      "status": "fail",
+      "failed_at": "m2c",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "173",
+      "canonical_name": "Entrectinib",
+      "index_key": "ENTRECTINIB_TRK",
+      "pdb_id": "5T1A",
+      "tier": "1",
+      "session_id": "c44734fab5b0dba1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c44734fab5b0dba1",
+      "elapsed_s": 68.7,
+      "status": "ok",
+      "best_affinity": -10.36,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "174",
+      "canonical_name": "Capmatinib",
+      "index_key": "CAPMATINIB_MET",
+      "pdb_id": "4R3Y",
+      "tier": "1",
+      "session_id": "0fb37d606d7c8233",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0fb37d606d7c8233",
+      "elapsed_s": 305.4,
+      "status": "ok",
+      "best_affinity": -9.371,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "175",
+      "canonical_name": "Neratinib",
+      "index_key": "NERATINIB_EGFR",
+      "pdb_id": "3POZ",
+      "tier": "1",
+      "session_id": "0cd7b0c309cea8cd",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0cd7b0c309cea8cd",
+      "elapsed_s": 63.3,
+      "status": "ok",
+      "best_affinity": -9.104,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "176",
+      "canonical_name": "Lorlatinib",
+      "index_key": "LORLATINIB_ALK",
+      "pdb_id": "2XP2",
+      "tier": "1",
+      "session_id": "cfc36c4e7181aef2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\cfc36c4e7181aef2",
+      "elapsed_s": 68.8,
+      "status": "ok",
+      "best_affinity": -10.7,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "177",
+      "canonical_name": "Brigatinib",
+      "index_key": "BRIGATINIB_ALK",
+      "pdb_id": "5USZ",
+      "tier": "1",
+      "session_id": "340967662320277e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\340967662320277e",
+      "elapsed_s": 103.1,
+      "status": "ok",
+      "best_affinity": -10.06,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "178",
+      "canonical_name": "Dabigatran",
+      "index_key": "DABIGATRAN_THROMBIN",
+      "pdb_id": "1KTS",
+      "tier": "1",
+      "session_id": "795de3d9c0228393",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\795de3d9c0228393",
+      "elapsed_s": 54.0,
+      "status": "ok",
+      "best_affinity": -9.196,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "179",
+      "canonical_name": "Edoxaban",
+      "index_key": "EDOXABAN_FXA",
+      "pdb_id": "2P16",
+      "tier": "1",
+      "session_id": "990f4eee0894351e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\990f4eee0894351e",
+      "elapsed_s": 40.9,
+      "status": "ok",
+      "best_affinity": -8.984,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_180-189.json

@@ -0,0 +1,169 @@
+{
+  "generated_at": "2026-06-30T13:06:14.444679+00:00",
+  "count": 10,
+  "total_elapsed_s": 580.9,
+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 5,
+  "results": [
+    {
+      "drug_id": "180",
+      "canonical_name": "Selpercatinib",
+      "index_key": "SELPERCATINIB_RET",
+      "pdb_id": "2IVT",
+      "tier": "1",
+      "session_id": "fd967a546b650ae5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fd967a546b650ae5",
+      "elapsed_s": 45.2,
+      "status": "ok",
+      "best_affinity": -10.19,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "181",
+      "canonical_name": "Captopril",
+      "index_key": "CAPTOPRIL_ACE",
+      "pdb_id": "1UZF",
+      "tier": "1",
+      "session_id": "28de05534d032483",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\28de05534d032483",
+      "elapsed_s": 54.7,
+      "status": "ok",
+      "best_affinity": -5.693,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "182",
+      "canonical_name": "Benazepril",
+      "index_key": "BENAZEPRIL_ACE_PROXY",
+      "pdb_id": "1O86",
+      "tier": "2",
+      "session_id": "a1f45f768ddee730",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a1f45f768ddee730",
+      "elapsed_s": 86.1,
+      "status": "ok",
+      "best_affinity": -8.252,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "183",
+      "canonical_name": "Chlorthalidone",
+      "index_key": "CHLORTHALIDONE_CA2_PROXY",
+      "pdb_id": "3HS4",
+      "tier": "2",
+      "session_id": "b7e2a6b990ce2866",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b7e2a6b990ce2866",
+      "elapsed_s": 44.0,
+      "status": "ok",
+      "best_affinity": -8.241,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "184",
+      "canonical_name": "Amiloride",
+      "index_key": "AMILORIDE_ENAC_PROXY",
+      "pdb_id": "3HS4",
+      "tier": "2",
+      "session_id": "1ee6967443e12c97",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1ee6967443e12c97",
+      "elapsed_s": 36.6,
+      "status": "ok",
+      "best_affinity": -6.478,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "185",
+      "canonical_name": "Ranolazine",
+      "index_key": "RANOLAZINE_SCN5A",
+      "pdb_id": "2FBI",
+      "tier": "1",
+      "session_id": "c8eeda5127d85fde",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c8eeda5127d85fde",
+      "elapsed_s": 20.4,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "186",
+      "canonical_name": "Bromocriptine",
+      "index_key": "BROMOCRIPTINE_DRD2",
+      "pdb_id": "3PBL",
+      "tier": "1",
+      "session_id": "4481ed9ca1feef81",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4481ed9ca1feef81",
+      "elapsed_s": 104.6,
+      "status": "ok",
+      "best_affinity": -9.373,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "187",
+      "canonical_name": "Niacin",
+      "index_key": "NIACIN_GPR109A",
+      "pdb_id": "3R7A",
+      "tier": "1",
+      "session_id": "10a347c37af3f3af",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\10a347c37af3f3af",
+      "elapsed_s": 31.6,
+      "status": "ok",
+      "best_affinity": -4.464,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "188",
+      "canonical_name": "Diazoxide",
+      "index_key": "DIAZOXIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "0d5009c9e518df56",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0d5009c9e518df56",
+      "elapsed_s": 47.3,
+      "status": "ok",
+      "best_affinity": -5.848,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "189",
+      "canonical_name": "Semaglutide",
+      "index_key": "SEMAGLUTIDE_GLP1R",
+      "pdb_id": "6X18",
+      "tier": "1",
+      "session_id": "7f353d9faeee1a3e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7f353d9faeee1a3e",
+      "elapsed_s": 110.0,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_190-199.json

@@ -0,0 +1,168 @@
+{
+  "generated_at": "2026-07-01T01:17:08.703556+00:00",
+  "count": 10,
+  "total_elapsed_s": 459.1,
+  "ok": 7,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
+    {
+      "drug_id": "190",
+      "canonical_name": "Exenatide",
+      "index_key": "EXENATIDE_GLP1R",
+      "pdb_id": "5VAI",
+      "tier": "1",
+      "session_id": "8bc75a20b2002e76",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\8bc75a20b2002e76",
+      "elapsed_s": 103.2,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "191",
+      "canonical_name": "Ketamine",
+      "index_key": "KETAMINE_NMDA",
+      "pdb_id": "3UO9",
+      "tier": "1",
+      "session_id": "d7f12857c4df2881",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d7f12857c4df2881",
+      "elapsed_s": 61.7,
+      "status": "ok",
+      "best_affinity": -6.239,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "192",
+      "canonical_name": "Codeine",
+      "index_key": "CODEINE_OPRM1_PROXY",
+      "pdb_id": "8DZP",
+      "tier": "2",
+      "session_id": "aab3e34ed70ca9ff",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\aab3e34ed70ca9ff",
+      "elapsed_s": 76.9,
+      "status": "ok",
+      "best_affinity": -4.426,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "193",
+      "canonical_name": "Bupropion",
+      "index_key": "BUPROPION_DAT",
+      "pdb_id": "4WNT",
+      "tier": "1",
+      "session_id": "165a8a5da84799fb",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\165a8a5da84799fb",
+      "elapsed_s": 34.9,
+      "status": "ok",
+      "best_affinity": -6.856,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "194",
+      "canonical_name": "Mirtazapine",
+      "index_key": "MIRTAZAPINE_HTR2A_PROXY",
+      "pdb_id": "6A93",
+      "tier": "2",
+      "session_id": "706d8f46291a9963",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\706d8f46291a9963",
+      "elapsed_s": 26.4,
+      "status": "ok",
+      "best_affinity": -10.01,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "195",
+      "canonical_name": "Trazodone",
+      "index_key": "TRAZODONE_HTR2A_PROXY",
+      "pdb_id": "6A93",
+      "tier": "2",
+      "session_id": "5771466a3df9dfa2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\5771466a3df9dfa2",
+      "elapsed_s": 38.0,
+      "status": "ok",
+      "best_affinity": -10.38,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "196",
+      "canonical_name": "Alprazolam",
+      "index_key": "ALPRAZOLAM_GABA_A",
+      "pdb_id": "4OWE",
+      "tier": "1",
+      "session_id": "6ecf8e58ccbd2a96",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6ecf8e58ccbd2a96",
+      "elapsed_s": 17.4,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "197",
+      "canonical_name": "Ranitidine",
+      "index_key": "RANITIDINE_HRH2_PROXY",
+      "pdb_id": "3RSG",
+      "tier": "2",
+      "session_id": "aa226443b3b136b9",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\aa226443b3b136b9",
+      "elapsed_s": 30.7,
+      "status": "ok",
+      "best_affinity": -7.875,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "198",
+      "canonical_name": "Mycophenolate",
+      "index_key": "MYCOPHENOLATE_IMPDH",
+      "pdb_id": "1P5T",
+      "tier": "1",
+      "session_id": "432330ae5a1e085d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\432330ae5a1e085d",
+      "elapsed_s": 15.3,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "199",
+      "canonical_name": "Ketoconazole",
+      "index_key": "KETOCONAZOLE_CYP51",
+      "pdb_id": "5VZA",
+      "tier": "1",
+      "session_id": "d8dd99794ecbd86f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d8dd99794ecbd86f",
+      "elapsed_s": 54.2,
+      "status": "ok",
+      "best_affinity": -8.186,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_200-209.json

@@ -0,0 +1,170 @@
+{
+  "generated_at": "2026-07-01T01:40:06.750704+00:00",
+  "count": 10,
+  "total_elapsed_s": 707.5,
+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 9,
+  "results": [
+    {
+      "drug_id": "200",
+      "canonical_name": "Voriconazole",
+      "index_key": "VORICONAZOLE_CYP51",
+      "pdb_id": "4WMZ",
+      "tier": "1",
+      "session_id": "351133a06b773a95",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\351133a06b773a95",
+      "elapsed_s": 36.0,
+      "status": "ok",
+      "best_affinity": -7.283,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "201",
+      "canonical_name": "Zanubrutinib",
+      "index_key": "ZANUBRUTINIB_BTK",
+      "pdb_id": "7F4I",
+      "tier": "1",
+      "session_id": "e444705c43935386",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e444705c43935386",
+      "elapsed_s": 106.1,
+      "status": "ok",
+      "best_affinity": -6.466,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "202",
+      "canonical_name": "Erdafitinib",
+      "index_key": "ERDAFITINIB_FGFR",
+      "pdb_id": "5EW3",
+      "tier": "1",
+      "session_id": "566c4e4dc8fa73a6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\566c4e4dc8fa73a6",
+      "elapsed_s": 44.6,
+      "status": "ok",
+      "best_affinity": -9.381,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "203",
+      "canonical_name": "Pemigatinib",
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+      "tier": "1",
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+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
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+      "index_key": "TEPOTINIB_MET",
+      "pdb_id": "4O1B",
+      "tier": "1",
+      "session_id": "7add7bd94a053085",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Belzutifan",
+      "index_key": "BELZUTIFAN_HIF2A",
+      "pdb_id": "5GS8",
+      "tier": "1",
+      "session_id": "e11bc316f93bf421",
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+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "206",
+      "canonical_name": "Fulvestrant",
+      "index_key": "FULVESTRANT_ESR1",
+      "pdb_id": "3ERR",
+      "tier": "1",
+      "session_id": "e323ebe204b456ab",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e323ebe204b456ab",
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+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Raloxifene",
+      "index_key": "RALOXIFENE_ESR1",
+      "pdb_id": "3ERR",
+      "tier": "1",
+      "session_id": "ec16642429c6043a",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Pazopanib",
+      "index_key": "PAZOPANIB_VEGFR2",
+      "pdb_id": "4G0Z",
+      "tier": "1",
+      "session_id": "6212be320adaecbd",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6212be320adaecbd",
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+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Tucatinib",
+      "index_key": "TUCATINIB_HER2",
+      "pdb_id": "5UG8",
+      "tier": "1",
+      "session_id": "e3b196bab4c5071e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e3b196bab4c5071e",
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+      "status": "ok",
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+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_210-219.json

@@ -0,0 +1,169 @@
+{
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+  "qc_pass": 7,
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+      "has_manifest": true
+    },
+    {
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+      "index_key": "PERINDOPRIL_ACE_PROXY",
+      "pdb_id": "1O86",
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+      "session_id": "4b0d7e2370894b62",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4b0d7e2370894b62",
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+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Methimazole",
+      "index_key": "METHIMAZOLE_TPO",
+      "pdb_id": "3ZGS",
+      "tier": "1",
+      "session_id": "189ddbd28e5ff5cd",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\189ddbd28e5ff5cd",
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+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "213",
+      "canonical_name": "Propylthiouracil",
+      "index_key": "PROPYLTHIOURACIL_TPO_PROXY",
+      "pdb_id": "3ZGS",
+      "tier": "2",
+      "session_id": "2764198d0ed84579",
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+      "route_status": "no_route",
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+      "has_manifest": true
+    },
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+      "session_id": "ad668ed9b0ac4840",
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+      "has_manifest": true
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+    {
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+      "canonical_name": "Chlorpropamide",
+      "index_key": "CHLORPROPAMIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "79763b3cfb8576a9",
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+      "route_fallback": true,
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+    },
+    {
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+      "canonical_name": "Bezafibrate",
+      "index_key": "BEZAFIBRATE_PPARALPHA_PROXY",
+      "pdb_id": "1K74",
+      "tier": "2",
+      "session_id": "b6f5179e53d884b6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b6f5179e53d884b6",
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+      "route_status": "direct_ok",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Metolazone",
+      "index_key": "METOLAZONE_CA2_PROXY",
+      "pdb_id": "3HS4",
+      "tier": "2",
+      "session_id": "4c7b18e5f047b123",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4c7b18e5f047b123",
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+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "218",
+      "canonical_name": "Torsemide",
+      "index_key": "TORSEMIDE_SLC12A_PROXY",
+      "pdb_id": "3HS4",
+      "tier": "2",
+      "session_id": "cfd352402a4486ca",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\cfd352402a4486ca",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "direct_ok",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Metoclopramide",
+      "index_key": "METOCLOPRAMIDE_DRD2_PROXY",
+      "pdb_id": "6CM4",
+      "tier": "2",
+      "session_id": "01ef7d190d9c76dc",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\01ef7d190d9c76dc",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_220-229.json

@@ -0,0 +1,168 @@
+{
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+  "ok": 7,
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+      "pdb_id": "6X18",
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+      "session_id": "41fcdb06ce97084b",
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+      "route_fallback": false,
+      "has_manifest": true
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+    {
+      "drug_id": "221",
+      "canonical_name": "Diazepam",
+      "index_key": "DIAZEPAM_GABA_A",
+      "pdb_id": "4OWE",
+      "tier": "2",
+      "session_id": "833be365702597aa",
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+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "222",
+      "canonical_name": "Baclofen",
+      "index_key": "BACLOFEN_GABA_B",
+      "pdb_id": "4WNC",
+      "tier": "1",
+      "session_id": "2f059f57261812c4",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2f059f57261812c4",
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+      "has_manifest": true
+    },
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+      "index_key": "TIZANIDINE_ADRA2A_PROXY",
+      "pdb_id": "6KUX",
+      "tier": "2",
+      "session_id": "eeecf39eb8681da9",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\eeecf39eb8681da9",
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+      "has_manifest": true
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Penicillin G",
+      "index_key": "PENICILLIN_G_PBP",
+      "pdb_id": "1PWP",
+      "tier": "1",
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+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1f6778c2b6768b53",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Ampicillin",
+      "index_key": "AMPICILLIN_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "b5f89e224fe1a675",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b5f89e224fe1a675",
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+      "route_status": "same_pdb_surrogate",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Posaconazole",
+      "index_key": "POSACONAZOLE_CYP51",
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+      "tier": "2",
+      "session_id": "baf146a76de3b9e7",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\baf146a76de3b9e7",
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+      "status": "ok",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Acyclovir",
+      "index_key": "ACYCLOVIR_DNA_POL",
+      "pdb_id": "2GV9",
+      "tier": "1",
+      "session_id": "6a3f1e2bd26f0c97",
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+      "status": "fail",
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+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
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+    {
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+      "canonical_name": "Levocetirizine",
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+      "pdb_id": "3RZE",
+      "tier": "1",
+      "session_id": "de6c2abe2485c017",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
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+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_230-239.json

@@ -0,0 +1,170 @@
+{
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+      "session_id": "fae5ff81a5fdcac5",
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+      "route_status": "direct_ok",
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+      "has_manifest": true
+    },
+    {
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+      "canonical_name": "Sirolimus",
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+      "pdb_id": "4JT6",
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+      "session_id": "dc8e109976c1c8e8",
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+      "has_manifest": true
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+    {
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+      "canonical_name": "Temsirolimus",
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+      "session_id": "27d29ae4fa03abdf",
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+    },
+    {
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+      "has_manifest": true
+    },
+    {
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+      "pdb_id": "5I96",
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+      "session_id": "e1789ef0f9f07898",
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+    },
+    {
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+      "index_key": "IVACAFTOR_CFTR",
+      "pdb_id": "6MSM",
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+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\36bcbcdf130cff77",
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+      "status": "ok",
+      "best_affinity": -9.756,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "237",
+      "canonical_name": "Fruquintinib",
+      "index_key": "FRUQUINTINIB_VEGFR",
+      "pdb_id": "4ASD",
+      "tier": "1",
+      "session_id": "4ea0386b2b882be4",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4ea0386b2b882be4",
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+      "status": "ok",
+      "best_affinity": -11.18,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "238",
+      "canonical_name": "Apatinib",
+      "index_key": "APATINIB_VEGFR2",
+      "pdb_id": "5HI3",
+      "tier": "1",
+      "session_id": "58861ec5dfb61c5a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\58861ec5dfb61c5a",
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+      "status": "ok",
+      "best_affinity": -10.24,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "239",
+      "canonical_name": "Midazolam",
+      "index_key": "MIDAZOLAM_CYP3A4",
+      "pdb_id": "4K9T",
+      "tier": "1",
+      "session_id": "0a8acb0863b3179a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0a8acb0863b3179a",
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+      "status": "ok",
+      "best_affinity": -8.778,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_240-249.json

@@ -0,0 +1,168 @@
+{
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+  "count": 10,
+  "total_elapsed_s": 681.3,
+  "ok": 7,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 4,
+  "results": [
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+      "drug_id": "240",
+      "canonical_name": "Nitroglycerin",
+      "index_key": "NITROGLYCERIN_NOS_PROXY",
+      "pdb_id": "1M9C",
+      "tier": "2",
+      "session_id": "1913832484865c7f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1913832484865c7f",
+      "elapsed_s": 26.8,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "241",
+      "canonical_name": "Liraglutide",
+      "index_key": "LIRAGLUTIDE_GLP1R_PROXY",
+      "pdb_id": "6X18",
+      "tier": "2",
+      "session_id": "504d64721ffb03e0",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\504d64721ffb03e0",
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+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "242",
+      "canonical_name": "Clofibrate",
+      "index_key": "CLOFIBRATE_PPARALPHA_PROXY",
+      "pdb_id": "1K74",
+      "tier": "2",
+      "session_id": "a25d1496913fdf3c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a25d1496913fdf3c",
+      "elapsed_s": 57.9,
+      "status": "ok",
+      "best_affinity": -7.882,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "243",
+      "canonical_name": "Nicotine",
+      "index_key": "NICOTINE_NACHR",
+      "pdb_id": "4EY7",
+      "tier": "1",
+      "session_id": "1dee60469ae23573",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1dee60469ae23573",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "244",
+      "canonical_name": "Gliclazide",
+      "index_key": "GLICLAZIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "89dc10b18ac0a169",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\89dc10b18ac0a169",
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+      "status": "ok",
+      "best_affinity": -4.844,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "245",
+      "canonical_name": "Domperidone",
+      "index_key": "DOMPERIDONE_DRD2_PROXY",
+      "pdb_id": "6CM4",
+      "tier": "2",
+      "session_id": "dba3e8510cc5eb0b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\dba3e8510cc5eb0b",
+      "elapsed_s": 47.7,
+      "status": "ok",
+      "best_affinity": -8.566,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "246",
+      "canonical_name": "Lithium",
+      "index_key": "LITHIUM_IMPASE_PROXY",
+      "pdb_id": "1W7O",
+      "tier": "2",
+      "session_id": "09fe2fd97e616548",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\09fe2fd97e616548",
+      "elapsed_s": 4.5,
+      "status": "fail",
+      "failed_at": "m2c",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "247",
+      "canonical_name": "Sulfasalazine",
+      "index_key": "SULFASALAZINE_DHFR_PROXY",
+      "pdb_id": "2W9G",
+      "tier": "2",
+      "session_id": "0fafb4192b85f101",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0fafb4192b85f101",
+      "elapsed_s": 47.0,
+      "status": "ok",
+      "best_affinity": -9.214,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "248",
+      "canonical_name": "Mesalamine",
+      "index_key": "MESALAMINE_COX2_PROXY",
+      "pdb_id": "5IKT",
+      "tier": "2",
+      "session_id": "f11a959b5ab4edd1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f11a959b5ab4edd1",
+      "elapsed_s": 147.7,
+      "status": "ok",
+      "best_affinity": -6.233,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "249",
+      "canonical_name": "Ursodeoxycholic acid",
+      "index_key": "URSODIOL_FXR",
+      "pdb_id": "3OLF",
+      "tier": "1",
+      "session_id": "143903f265aadfd5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\143903f265aadfd5",
+      "elapsed_s": 59.4,
+      "status": "ok",
+      "best_affinity": -8.659,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_25-29_90-99.json

@@ -0,0 +1,251 @@
+{
+  "generated_at": "2026-06-30T00:35:40.566657+00:00",
+  "count": 15,
+  "total_elapsed_s": 2014.7,
+  "ok": 15,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 8,
+  "results": [
+    {
+      "drug_id": "25",
+      "canonical_name": "Metformin",
+      "index_key": "AMPK_METFORMIN_PROXY",
+      "pdb_id": "4CFE",
+      "tier": "2",
+      "session_id": "9ebbce7340b7931f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9ebbce7340b7931f",
+      "elapsed_s": 176.8,
+      "status": "ok",
+      "best_affinity": -5.102,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "26",
+      "canonical_name": "Sitagliptin",
+      "index_key": "SITAGLIPTIN_DPP4",
+      "pdb_id": "1X70",
+      "tier": "1",
+      "session_id": "6cdc0d35bebdfd85",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6cdc0d35bebdfd85",
+      "elapsed_s": 236.9,
+      "status": "ok",
+      "best_affinity": -8.859,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "27",
+      "canonical_name": "Atorvastatin",
+      "index_key": "ATORVASTATIN_HMGCR_PROXY",
+      "pdb_id": "1HWK",
+      "tier": "1",
+      "session_id": "22fedb45a5c250d5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\22fedb45a5c250d5",
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+      "status": "ok",
+      "best_affinity": -8.714,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "28",
+      "canonical_name": "Aspirin",
+      "index_key": "ASPIRIN_COX2",
+      "pdb_id": "5IKT",
+      "tier": "1",
+      "session_id": "a3143655e2919427",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a3143655e2919427",
+      "elapsed_s": 152.2,
+      "status": "ok",
+      "best_affinity": -6.673,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "29",
+      "canonical_name": "Omeprazole",
+      "index_key": "OMEPRAZOLE_CYP2C19",
+      "pdb_id": "4GQS",
+      "tier": "2",
+      "session_id": "f03eede6e628958c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f03eede6e628958c",
+      "elapsed_s": 197.3,
+      "status": "ok",
+      "best_affinity": -8.57,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "90",
+      "canonical_name": "Ticagrelor",
+      "index_key": "TICAGRELOR_P2Y12",
+      "pdb_id": "4PY0",
+      "tier": "1",
+      "session_id": "c0849714f6894c14",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c0849714f6894c14",
+      "elapsed_s": 60.3,
+      "status": "ok",
+      "best_affinity": -7.792,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "91",
+      "canonical_name": "Glimepiride",
+      "index_key": "GLIMEPIRIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "e96b7d1bc0882956",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e96b7d1bc0882956",
+      "elapsed_s": 114.2,
+      "status": "ok",
+      "best_affinity": -9.354,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "92",
+      "canonical_name": "Miglitol",
+      "index_key": "MIGLITOL_GLUCOSIDASE",
+      "pdb_id": "2QV4",
+      "tier": "1",
+      "session_id": "702b3235097e3079",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\702b3235097e3079",
+      "elapsed_s": 48.0,
+      "status": "ok",
+      "best_affinity": -5.541,
+      "qc_pass": false,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "93",
+      "canonical_name": "Acarbose",
+      "index_key": "ACARBOSE_GLUCOSIDASE",
+      "pdb_id": "2QV4",
+      "tier": "1",
+      "session_id": "e4c383a1e07c66e8",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e4c383a1e07c66e8",
+      "elapsed_s": 288.4,
+      "status": "ok",
+      "best_affinity": -8.153,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "94",
+      "canonical_name": "Gemfibrozil",
+      "index_key": "GEMFIBROZIL_PPARALPHA_PROXY",
+      "pdb_id": "1K74",
+      "tier": "2",
+      "session_id": "1e567a88817d7d6b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1e567a88817d7d6b",
+      "elapsed_s": 47.8,
+      "status": "ok",
+      "best_affinity": -7.6,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "95",
+      "canonical_name": "Allopurinol",
+      "index_key": "ALLOPURINOL_XDH",
+      "pdb_id": "3NTZ",
+      "tier": "1",
+      "session_id": "08adb08616c6b3c3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\08adb08616c6b3c3",
+      "elapsed_s": 27.1,
+      "status": "ok",
+      "best_affinity": -5.701,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "96",
+      "canonical_name": "Febuxostat",
+      "index_key": "FEBUXOSTAT_XDH",
+      "pdb_id": "3EY8",
+      "tier": "1",
+      "session_id": "7d3c0644045727df",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7d3c0644045727df",
+      "elapsed_s": 32.0,
+      "status": "ok",
+      "best_affinity": -5.392,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "97",
+      "canonical_name": "Bisoprolol",
+      "index_key": "BISOPROLOL_ADRB1_PROXY",
+      "pdb_id": "2Y02",
+      "tier": "2",
+      "session_id": "3ffb865f1044824a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3ffb865f1044824a",
+      "elapsed_s": 59.6,
+      "status": "ok",
+      "best_affinity": -7.312,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "98",
+      "canonical_name": "Nifedipine",
+      "index_key": "NIFEDIPINE_CACNA1C",
+      "pdb_id": "8WE8",
+      "tier": "2",
+      "session_id": "d4c5b5c59fe17d3e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d4c5b5c59fe17d3e",
+      "elapsed_s": 193.0,
+      "status": "ok",
+      "best_affinity": -7.719,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "99",
+      "canonical_name": "Verapamil",
+      "index_key": "VERAPAMIL_CACNA1C_PROXY",
+      "pdb_id": "8WE8",
+      "tier": "2",
+      "session_id": "80fb56ee4e650648",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\80fb56ee4e650648",
+      "elapsed_s": 198.7,
+      "status": "ok",
+      "best_affinity": -7.967,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_250-259.json

@@ -0,0 +1,170 @@
+{
+  "generated_at": "2026-07-01T03:55:15.285133+00:00",
+  "count": 10,
+  "total_elapsed_s": 1028.4,
+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
+    {
+      "drug_id": "250",
+      "canonical_name": "Minoxidil",
+      "index_key": "MINOXIDIL_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "efb0c36c9b214b88",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\efb0c36c9b214b88",
+      "elapsed_s": 55.9,
+      "status": "ok",
+      "best_affinity": -4.934,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "251",
+      "canonical_name": "Etodolac",
+      "index_key": "ETODOLAC_COX2_PROXY",
+      "pdb_id": "5IKR",
+      "tier": "2",
+      "session_id": "c5e1048797eaa84f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c5e1048797eaa84f",
+      "elapsed_s": 80.2,
+      "status": "ok",
+      "best_affinity": -6.645,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "252",
+      "canonical_name": "Itraconazole",
+      "index_key": "ITRACONAZOLE_CYP51_PROXY",
+      "pdb_id": "5VZA",
+      "tier": "2",
+      "session_id": "37245961959c1916",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\37245961959c1916",
+      "elapsed_s": 39.3,
+      "status": "ok",
+      "best_affinity": -7.163,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "253",
+      "canonical_name": "Ganciclovir",
+      "index_key": "GANCICLOVIR_DNA_POL_PROXY",
+      "pdb_id": "2GV9",
+      "tier": "2",
+      "session_id": "e86dcebd277f3e07",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e86dcebd277f3e07",
+      "elapsed_s": 211.7,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "254",
+      "canonical_name": "Remdesivir",
+      "index_key": "REMDESIVIR_RDRP",
+      "pdb_id": "7BV2",
+      "tier": "1",
+      "session_id": "2c0cd82e73413bff",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2c0cd82e73413bff",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "255",
+      "canonical_name": "Sofosbuvir",
+      "index_key": "SOFOSBUVIR_NS5B",
+      "pdb_id": "4RXA",
+      "tier": "1",
+      "session_id": "15b6aa5612103331",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\15b6aa5612103331",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "256",
+      "canonical_name": "Ribavirin",
+      "index_key": "RIBAVIRIN_RDRP",
+      "pdb_id": "7BV2",
+      "tier": "1",
+      "session_id": "d6f47182d567bf81",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d6f47182d567bf81",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "257",
+      "canonical_name": "Diphenhydramine",
+      "index_key": "DIPHENHYDRAMINE_HRH1_PROXY",
+      "pdb_id": "3RZE",
+      "tier": "2",
+      "session_id": "2355fa00ecfea6e4",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2355fa00ecfea6e4",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "258",
+      "canonical_name": "Loratadine",
+      "index_key": "LORATADINE_HRH1_PROXY",
+      "pdb_id": "3RZE",
+      "tier": "2",
+      "session_id": "4e7bd0592b09b10f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4e7bd0592b09b10f",
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+      "status": "ok",
+      "best_affinity": -8.662,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "259",
+      "canonical_name": "Hydroxyzine",
+      "index_key": "HYDROXYZINE_HRH1_PROXY",
+      "pdb_id": "3RZE",
+      "tier": "2",
+      "session_id": "447cfcc552ea2c9e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\447cfcc552ea2c9e",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_260-269.json

@@ -0,0 +1,168 @@
+{
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+  "count": 10,
+  "total_elapsed_s": 558.8,
+  "ok": 7,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
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+      "drug_id": "260",
+      "canonical_name": "Doxepin",
+      "index_key": "DOXEPIN_SERT_PROXY",
+      "pdb_id": "5I6X",
+      "tier": "2",
+      "session_id": "48be91b669101f47",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\48be91b669101f47",
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+      "status": "ok",
+      "best_affinity": -8.845,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "261",
+      "canonical_name": "Tezacaftor",
+      "index_key": "TEZACAFTOR_CFTR_PROXY",
+      "pdb_id": "6MSM",
+      "tier": "2",
+      "session_id": "3530485a1aab419e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3530485a1aab419e",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "262",
+      "canonical_name": "Alpelisib",
+      "index_key": "ALPELISIB_PIK3CA",
+      "pdb_id": "4JPS",
+      "tier": "1",
+      "session_id": "79761ce01604587a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\79761ce01604587a",
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+      "status": "ok",
+      "best_affinity": -9.738,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "263",
+      "canonical_name": "Capivasertib",
+      "index_key": "CAPIVASERTIB_AKT",
+      "pdb_id": "4EJN",
+      "tier": "1",
+      "session_id": "511f6ab203530187",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\511f6ab203530187",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "264",
+      "canonical_name": "Copanlisib",
+      "index_key": "COPANLISIB_PIK3CA",
+      "pdb_id": "4JPS",
+      "tier": "1",
+      "session_id": "6b8bdb7c1f292157",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6b8bdb7c1f292157",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "265",
+      "canonical_name": "Bosentan",
+      "index_key": "BOSENTAN_ETRA",
+      "pdb_id": "1X9R",
+      "tier": "1",
+      "session_id": "66cbbec794b83d01",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\66cbbec794b83d01",
+      "elapsed_s": 15.1,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "266",
+      "canonical_name": "Isosorbide mononitrate",
+      "index_key": "ISOSORBIDE_MONONITRATE_NOS_PROXY",
+      "pdb_id": "1M9C",
+      "tier": "2",
+      "session_id": "7a9d585dc5ec33da",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7a9d585dc5ec33da",
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+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "267",
+      "canonical_name": "Riociguat",
+      "index_key": "RIOCIGUAT_SGC",
+      "pdb_id": "3RZT",
+      "tier": "1",
+      "session_id": "2561fcf1f31376fe",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2561fcf1f31376fe",
+      "elapsed_s": 11.0,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "268",
+      "canonical_name": "Entinostat",
+      "index_key": "ENTINOSTAT_HDAC_PROXY",
+      "pdb_id": "4LXZ",
+      "tier": "2",
+      "session_id": "2c8b30fd707da16b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2c8b30fd707da16b",
+      "elapsed_s": 83.9,
+      "status": "ok",
+      "best_affinity": -7.24,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "269",
+      "canonical_name": "Olmutinib",
+      "index_key": "OLMUTINIB_EGFR",
+      "pdb_id": "5HG8",
+      "tier": "1",
+      "session_id": "a98198371dae70c7",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a98198371dae70c7",
+      "elapsed_s": 37.4,
+      "status": "ok",
+      "best_affinity": -9.434,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_270-279.json

@@ -0,0 +1,169 @@
+{
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+  "count": 10,
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+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 7,
+  "results": [
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+      "drug_id": "270",
+      "canonical_name": "Sotorasib",
+      "index_key": "SOTORASIB_KRAS",
+      "pdb_id": "6OIM",
+      "tier": "1",
+      "session_id": "fba66bc60834fab3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fba66bc60834fab3",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "271",
+      "canonical_name": "Liothyronine",
+      "index_key": "LIOTHYRONINE_THRB_PROXY",
+      "pdb_id": "1NAV",
+      "tier": "2",
+      "session_id": "43015da71d72e123",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\43015da71d72e123",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "272",
+      "canonical_name": "Cimetidine",
+      "index_key": "CIMETIDINE_HRH2_PROXY",
+      "pdb_id": "3RSG",
+      "tier": "2",
+      "session_id": "13eaca33f88afc45",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\13eaca33f88afc45",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "273",
+      "canonical_name": "Acetohexamide",
+      "index_key": "ACETOHEXAMIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "4743e614e20f64e0",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4743e614e20f64e0",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "274",
+      "canonical_name": "Phenformin",
+      "index_key": "PHENFORMIN_AMPK_PROXY",
+      "pdb_id": "4CFE",
+      "tier": "2",
+      "session_id": "98278d994c6338a6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\98278d994c6338a6",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "275",
+      "canonical_name": "Glucagon",
+      "index_key": "GLUCAGON_GCGR",
+      "pdb_id": "4L6R",
+      "tier": "1",
+      "session_id": "9c90bb28d801b87f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9c90bb28d801b87f",
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+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "276",
+      "canonical_name": "Insulin glargine",
+      "index_key": "INSULIN_GLARGINE_INSR_PROXY",
+      "pdb_id": "4OGA",
+      "tier": "2",
+      "session_id": "a4e67d5cbf984391",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\a4e67d5cbf984391",
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+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "277",
+      "canonical_name": "Phenprocoumon",
+      "index_key": "PHENPROCOUMON_VKOR_PROXY",
+      "pdb_id": "6WV3",
+      "tier": "2",
+      "session_id": "45e84fd98d1905b4",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\45e84fd98d1905b4",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "278",
+      "canonical_name": "Ethinyl estradiol",
+      "index_key": "ETHINYL_ESTRADIOL_ESR1",
+      "pdb_id": "3ERT",
+      "tier": "2",
+      "session_id": "7c115938fa64ac20",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7c115938fa64ac20",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "279",
+      "canonical_name": "Medroxyprogesterone",
+      "index_key": "MEDROXYPROGESTERONE_PGR",
+      "pdb_id": "1A28",
+      "tier": "1",
+      "session_id": "d52b1b7c0313bded",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d52b1b7c0313bded",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_280-289.json

@@ -0,0 +1,169 @@
+{
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+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 5,
+  "results": [
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+      "drug_id": "280",
+      "canonical_name": "Norethindrone",
+      "index_key": "NORETHINDRONE_PGR_PROXY",
+      "pdb_id": "1A28",
+      "tier": "2",
+      "session_id": "f257c27a974b4a40",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f257c27a974b4a40",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "281",
+      "canonical_name": "Danazol",
+      "index_key": "DANAZOL_AR",
+      "pdb_id": "3R5W",
+      "tier": "2",
+      "session_id": "2b5ab3a317c9a406",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2b5ab3a317c9a406",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
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+      "has_manifest": true
+    },
+    {
+      "drug_id": "282",
+      "canonical_name": "Fludrocortisone",
+      "index_key": "FLUDROCORTISONE_NR3C2_PROXY",
+      "pdb_id": "2AA2",
+      "tier": "2",
+      "session_id": "e6b135a941ca37d5",
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+      "status": "ok",
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+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "283",
+      "canonical_name": "Cefalexin",
+      "index_key": "CEFALEXIN_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "ab55a9f5339f9d88",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\ab55a9f5339f9d88",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "284",
+      "canonical_name": "Cefazolin",
+      "index_key": "CEFAZOLIN_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "3752b13370d32439",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3752b13370d32439",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "285",
+      "canonical_name": "Dicloxacillin",
+      "index_key": "DICLOXACILLIN_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "90a22c096024d34d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\90a22c096024d34d",
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+      "status": "ok",
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+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "286",
+      "canonical_name": "Tetracycline",
+      "index_key": "TETRACYCLINE_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "2",
+      "session_id": "e6455e277afcf288",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e6455e277afcf288",
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+      "status": "ok",
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+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "287",
+      "canonical_name": "Erythromycin",
+      "index_key": "ERYTHROMYCIN_RIBOSOME",
+      "pdb_id": "1YIJ",
+      "tier": "2",
+      "session_id": "cd724b08b3d75a8b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\cd724b08b3d75a8b",
+      "elapsed_s": 0.4,
+      "status": "fail",
+      "failed_at": "m1",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true
+    },
+    {
+      "drug_id": "288",
+      "canonical_name": "Gentamicin",
+      "index_key": "GENTAMICIN_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "2",
+      "session_id": "ee964b763fdfaa00",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\ee964b763fdfaa00",
+      "elapsed_s": 211.1,
+      "status": "ok",
+      "best_affinity": -4.464,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "289",
+      "canonical_name": "Streptomycin",
+      "index_key": "STREPTOMYCIN_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "2",
+      "session_id": "9fc60a43f72b421b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9fc60a43f72b421b",
+      "elapsed_s": 204.2,
+      "status": "ok",
+      "best_affinity": -4.144,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_290-300.json

@@ -0,0 +1,187 @@
+{
+  "generated_at": "2026-07-01T10:43:23.018363+00:00",
+  "count": 11,
+  "total_elapsed_s": 1212.0,
+  "ok": 11,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 9,
+  "results": [
+    {
+      "drug_id": "290",
+      "canonical_name": "Tobramycin",
+      "index_key": "TOBRAMYCIN_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "2",
+      "session_id": "77a2ba15b637b213",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\77a2ba15b637b213",
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+      "status": "ok",
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+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "291",
+      "canonical_name": "Meropenem",
+      "index_key": "MEROPENEM_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "078e02157d4957e2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\078e02157d4957e2",
+      "elapsed_s": 56.9,
+      "status": "ok",
+      "best_affinity": -7.35,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "292",
+      "canonical_name": "Imipenem",
+      "index_key": "IMIPENEM_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "6cc9a6746b36d3cb",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6cc9a6746b36d3cb",
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+      "status": "ok",
+      "best_affinity": -7.371,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "293",
+      "canonical_name": "Amikacin",
+      "index_key": "AMIKACIN_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "2",
+      "session_id": "1bff5e84461d89a3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1bff5e84461d89a3",
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+      "status": "ok",
+      "best_affinity": -4.175,
+      "qc_pass": false,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "294",
+      "canonical_name": "Cobimetinib",
+      "index_key": "COBIMETINIB_MEK1",
+      "pdb_id": "4AN2",
+      "tier": "1",
+      "session_id": "e2e573d58d64d84a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e2e573d58d64d84a",
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+      "status": "ok",
+      "best_affinity": -10.57,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "295",
+      "canonical_name": "Binimetinib",
+      "index_key": "BINIMETINIB_MEK1",
+      "pdb_id": "3ORX",
+      "tier": "1",
+      "session_id": "835a930be8102c74",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\835a930be8102c74",
+      "elapsed_s": 184.2,
+      "status": "ok",
+      "best_affinity": -7.117,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "296",
+      "canonical_name": "Vismodegib",
+      "index_key": "VISMODEGIB_SMO",
+      "pdb_id": "4I72",
+      "tier": "1",
+      "session_id": "c22de7fd969e419a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c22de7fd969e419a",
+      "elapsed_s": 85.0,
+      "status": "ok",
+      "best_affinity": -8.668,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "297",
+      "canonical_name": "Sonidegib",
+      "index_key": "SONIDEGIB_SMO",
+      "pdb_id": "4N82",
+      "tier": "1",
+      "session_id": "f6f6ad353a693b26",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f6f6ad353a693b26",
+      "elapsed_s": 59.0,
+      "status": "ok",
+      "best_affinity": -10.95,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "298",
+      "canonical_name": "Adagrasib",
+      "index_key": "ADAGRASIB_KRAS",
+      "pdb_id": "6UT0",
+      "tier": "1",
+      "session_id": "255d5569e8304bed",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\255d5569e8304bed",
+      "elapsed_s": 108.7,
+      "status": "ok",
+      "best_affinity": -10.64,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "299",
+      "canonical_name": "Mobocertinib",
+      "index_key": "MOBOCERTINIB_EGFR",
+      "pdb_id": "7SIM",
+      "tier": "1",
+      "session_id": "eadbeea6ad720387",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\eadbeea6ad720387",
+      "elapsed_s": 96.6,
+      "status": "ok",
+      "best_affinity": -9.172,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "300",
+      "canonical_name": "Tivozanib",
+      "index_key": "TIVOZANIB_VEGFR",
+      "pdb_id": "4ASD",
+      "tier": "1",
+      "session_id": "af854c719f0c24fd",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\af854c719f0c24fd",
+      "elapsed_s": 50.3,
+      "status": "ok",
+      "best_affinity": -11.08,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_30-39.json

@@ -0,0 +1,171 @@
+{
+  "generated_at": "2026-06-29T17:56:12.698082+00:00",
+  "count": 10,
+  "total_elapsed_s": 1004.2,
+  "ok": 10,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 8,
+  "results": [
+    {
+      "drug_id": "30",
+      "canonical_name": "Amlodipine",
+      "index_key": "AMLODIPINE_CACNA1C_PROXY",
+      "pdb_id": "8WE8",
+      "tier": "1",
+      "session_id": "316189372316ee9c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\316189372316ee9c",
+      "elapsed_s": 210.2,
+      "status": "ok",
+      "best_affinity": -7.055,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "31",
+      "canonical_name": "Losartan",
+      "index_key": "LOSARTAN_AT1R_PROXY",
+      "pdb_id": "4ZUD",
+      "tier": "2",
+      "session_id": "f27ddb5f4a82a41b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f27ddb5f4a82a41b",
+      "elapsed_s": 65.0,
+      "status": "ok",
+      "best_affinity": -9.237,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "32",
+      "canonical_name": "Rosuvastatin",
+      "index_key": "ROSUVASTATIN_HMGCR",
+      "pdb_id": "3B7Q",
+      "tier": "1",
+      "session_id": "ec560eb83ee7eb0a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\ec560eb83ee7eb0a",
+      "elapsed_s": 61.7,
+      "status": "ok",
+      "best_affinity": -9.488,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "33",
+      "canonical_name": "Simvastatin",
+      "index_key": "SIMVASTATIN_HMGCR",
+      "pdb_id": "1HW9",
+      "tier": "1",
+      "session_id": "65c19611400eb4c1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\65c19611400eb4c1",
+      "elapsed_s": 113.5,
+      "status": "ok",
+      "best_affinity": -6.727,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "34",
+      "canonical_name": "Pioglitazone",
+      "index_key": "PIOGLITAZONE_PPARGAMMA_PROXY",
+      "pdb_id": "2PRG",
+      "tier": "2",
+      "session_id": "76c353230cb47516",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\76c353230cb47516",
+      "elapsed_s": 68.8,
+      "status": "ok",
+      "best_affinity": -10.28,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "35",
+      "canonical_name": "Empagliflozin",
+      "index_key": "EMPAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSI",
+      "tier": "1",
+      "session_id": "6fec546ae0adeef6",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\6fec546ae0adeef6",
+      "elapsed_s": 81.8,
+      "status": "ok",
+      "best_affinity": -9.695,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "36",
+      "canonical_name": "Saxagliptin",
+      "index_key": "SAXAGLIPTIN_DPP4",
+      "pdb_id": "3C43",
+      "tier": "1",
+      "session_id": "afd69009c8c6e20b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\afd69009c8c6e20b",
+      "elapsed_s": 88.3,
+      "status": "ok",
+      "best_affinity": -8.026,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "37",
+      "canonical_name": "Lansoprazole",
+      "index_key": "LANSOPRAZOLE_CYP2C19",
+      "pdb_id": "4GQS",
+      "tier": "2",
+      "session_id": "eca99c33396b3396",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\eca99c33396b3396",
+      "elapsed_s": 206.8,
+      "status": "ok",
+      "best_affinity": -8.797,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "38",
+      "canonical_name": "Metoprolol",
+      "index_key": "METOPROLOL_ADRB1_PROXY",
+      "pdb_id": "2Y02",
+      "tier": "2",
+      "session_id": "4bfbdecd5fe8fdab",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4bfbdecd5fe8fdab",
+      "elapsed_s": 46.2,
+      "status": "ok",
+      "best_affinity": -6.944,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "39",
+      "canonical_name": "Fenofibrate",
+      "index_key": "FENOFIBRATE_PPARALPHA",
+      "pdb_id": "1K74",
+      "tier": "1",
+      "session_id": "d7a6ccdf1970a7c1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d7a6ccdf1970a7c1",
+      "elapsed_s": 61.7,
+      "status": "ok",
+      "best_affinity": -8.134,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_40-49.json

@@ -0,0 +1,171 @@
+{
+  "generated_at": "2026-06-29T21:29:20.356757+00:00",
+  "count": 10,
+  "total_elapsed_s": 1126.3,
+  "ok": 10,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 6,
+  "results": [
+    {
+      "drug_id": "40",
+      "canonical_name": "Hydrochlorothiazide",
+      "index_key": "HYDROCHLOROTHIAZIDE_CA2_PROXY",
+      "pdb_id": "3HS4",
+      "tier": "2",
+      "session_id": "38d7f1bf7a642646",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\38d7f1bf7a642646",
+      "elapsed_s": 39.3,
+      "status": "ok",
+      "best_affinity": -5.87,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "41",
+      "canonical_name": "Diclofenac",
+      "index_key": "DICLOFENAC_COX2",
+      "pdb_id": "5IKR",
+      "tier": "1",
+      "session_id": "fc343a070d35398c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fc343a070d35398c",
+      "elapsed_s": 90.6,
+      "status": "ok",
+      "best_affinity": -8.308,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "42",
+      "canonical_name": "Naproxen",
+      "index_key": "NAPROXEN_COX2",
+      "pdb_id": "5IKT",
+      "tier": "2",
+      "session_id": "07cb450a60b15def",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\07cb450a60b15def",
+      "elapsed_s": 150.2,
+      "status": "ok",
+      "best_affinity": -7.822,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "43",
+      "canonical_name": "Meloxicam",
+      "index_key": "MELOXICAM_COX2_PROXY",
+      "pdb_id": "5IKR",
+      "tier": "2",
+      "session_id": "ea5259d6fde4001d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\ea5259d6fde4001d",
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+      "status": "ok",
+      "best_affinity": -7.857,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "44",
+      "canonical_name": "Hydroxychloroquine",
+      "index_key": "HYDROXYCHLOROQUINE_LYSO_PROXY",
+      "pdb_id": "4MLN",
+      "tier": "2",
+      "session_id": "3ceff3963d231f55",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3ceff3963d231f55",
+      "elapsed_s": 57.2,
+      "status": "ok",
+      "best_affinity": -5.145,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "45",
+      "canonical_name": "Montelukast",
+      "index_key": "MONTELUKAST_CYSLT1_PROXY",
+      "pdb_id": "6RZ4",
+      "tier": "2",
+      "session_id": "751e273738e31823",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\751e273738e31823",
+      "elapsed_s": 54.7,
+      "status": "ok",
+      "best_affinity": -11.04,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "46",
+      "canonical_name": "Albuterol",
+      "index_key": "ALBUTEROL_ADRB2_PROXY",
+      "pdb_id": "2Y00",
+      "tier": "2",
+      "session_id": "26b4cf9a21b01c5f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\26b4cf9a21b01c5f",
+      "elapsed_s": 42.1,
+      "status": "ok",
+      "best_affinity": -6.847,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "47",
+      "canonical_name": "Ciprofloxacin",
+      "index_key": "CIPROFLOXACIN_GYRASE",
+      "pdb_id": "2XCT",
+      "tier": "1",
+      "session_id": "fb9a5d3064305e2d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fb9a5d3064305e2d",
+      "elapsed_s": 387.8,
+      "status": "ok",
+      "best_affinity": -7.461,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "48",
+      "canonical_name": "Prednisone",
+      "index_key": "PREDNISONE_NR3C1_PROXY",
+      "pdb_id": "1M2Z",
+      "tier": "2",
+      "session_id": "2e13c4f3a6f68e5c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2e13c4f3a6f68e5c",
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+      "status": "ok",
+      "best_affinity": -9.496,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "49",
+      "canonical_name": "Acetaminophen",
+      "index_key": "ACETAMINOPHEN_COX2_PROXY",
+      "pdb_id": "5IKT",
+      "tier": "2",
+      "session_id": "f6aa48d5ed11a7f8",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\f6aa48d5ed11a7f8",
+      "elapsed_s": 145.6,
+      "status": "ok",
+      "best_affinity": -6.146,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_50-59.json

@@ -0,0 +1,171 @@
+{
+  "generated_at": "2026-06-29T22:31:07.472784+00:00",
+  "count": 10,
+  "total_elapsed_s": 543.9,
+  "ok": 10,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 10,
+  "results": [
+    {
+      "drug_id": "50",
+      "canonical_name": "Fluoxetine",
+      "index_key": "FLUOXETINE_SERT_PROXY",
+      "pdb_id": "5I6X",
+      "tier": "2",
+      "session_id": "1ebe5b7c7781ca00",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1ebe5b7c7781ca00",
+      "elapsed_s": 89.2,
+      "status": "ok",
+      "best_affinity": -8.994,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "51",
+      "canonical_name": "Dasatinib",
+      "index_key": "DASATINIB_ABL",
+      "pdb_id": "2GQG",
+      "tier": "1",
+      "session_id": "9c840dcc3169ef1d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9c840dcc3169ef1d",
+      "elapsed_s": 55.1,
+      "status": "ok",
+      "best_affinity": -9.212,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "52",
+      "canonical_name": "Sunitinib",
+      "index_key": "SUNITINIB_VEGFR2",
+      "pdb_id": "3G5E",
+      "tier": "1",
+      "session_id": "7ec56c76167b9ad3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7ec56c76167b9ad3",
+      "elapsed_s": 36.3,
+      "status": "ok",
+      "best_affinity": -9.273,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "53",
+      "canonical_name": "Lapatinib",
+      "index_key": "LAPATINIB_EGFR",
+      "pdb_id": "1XKK",
+      "tier": "1",
+      "session_id": "e5973b85b284af02",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e5973b85b284af02",
+      "elapsed_s": 63.9,
+      "status": "ok",
+      "best_affinity": -10.13,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "54",
+      "canonical_name": "Palbociclib",
+      "index_key": "PALBOCICLIB_CDK6",
+      "pdb_id": "5L2I",
+      "tier": "1",
+      "session_id": "0a00e25b69837d3e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\0a00e25b69837d3e",
+      "elapsed_s": 32.0,
+      "status": "ok",
+      "best_affinity": -10.25,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "55",
+      "canonical_name": "Trametinib",
+      "index_key": "TRAMETINIB_MEK1",
+      "pdb_id": "7JUX",
+      "tier": "1",
+      "session_id": "9227759c44d3ecf0",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9227759c44d3ecf0",
+      "elapsed_s": 31.3,
+      "status": "ok",
+      "best_affinity": -8.325,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "56",
+      "canonical_name": "Letrozole",
+      "index_key": "LETROZOLE_CYP19",
+      "pdb_id": "1E3Q",
+      "tier": "1",
+      "session_id": "bec82e76ffb9573e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\bec82e76ffb9573e",
+      "elapsed_s": 46.1,
+      "status": "ok",
+      "best_affinity": -9.559,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "57",
+      "canonical_name": "Anastrozole",
+      "index_key": "ANASTROZOLE_CYP19",
+      "pdb_id": "3S7S",
+      "tier": "1",
+      "session_id": "fe11d1eb7ff27622",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fe11d1eb7ff27622",
+      "elapsed_s": 43.7,
+      "status": "ok",
+      "best_affinity": -10.03,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "58",
+      "canonical_name": "Venetoclax",
+      "index_key": "VENETOCLAX_BCL2",
+      "pdb_id": "6O0K",
+      "tier": "1",
+      "session_id": "8670f025502d9dc5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\8670f025502d9dc5",
+      "elapsed_s": 74.4,
+      "status": "ok",
+      "best_affinity": -10.57,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "59",
+      "canonical_name": "Dabrafenib",
+      "index_key": "DABRAFENIB_BRAF",
+      "pdb_id": "4XV2",
+      "tier": "1",
+      "session_id": "1bbeeeb5ab9f0493",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1bbeeeb5ab9f0493",
+      "elapsed_s": 71.7,
+      "status": "ok",
+      "best_affinity": -11.24,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_60-69.json

@@ -0,0 +1,170 @@
+{
+  "generated_at": "2026-06-29T23:06:51.356496+00:00",
+  "count": 10,
+  "total_elapsed_s": 679.4,
+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 9,
+  "results": [
+    {
+      "drug_id": "60",
+      "canonical_name": "Carvedilol",
+      "index_key": "CARVEDILOL_ADRB1_PROXY",
+      "pdb_id": "2Y03",
+      "tier": "2",
+      "session_id": "7e25d02de009fc2b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7e25d02de009fc2b",
+      "elapsed_s": 78.3,
+      "status": "ok",
+      "best_affinity": -9.464,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "61",
+      "canonical_name": "Glipizide",
+      "index_key": "GLIPIZIDE_KATP_PROXY",
+      "pdb_id": "3SYQ",
+      "tier": "2",
+      "session_id": "78098c804885dc0d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\78098c804885dc0d",
+      "elapsed_s": 57.8,
+      "status": "ok",
+      "best_affinity": -7.06,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "62",
+      "canonical_name": "Repaglinide",
+      "index_key": "REPAGLINIDE_KATP",
+      "pdb_id": "3SYQ",
+      "tier": "1",
+      "session_id": "e21bd68b6c04e727",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e21bd68b6c04e727",
+      "elapsed_s": 77.5,
+      "status": "ok",
+      "best_affinity": -7.005,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "63",
+      "canonical_name": "Canagliflozin",
+      "index_key": "CANAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSL",
+      "tier": "1",
+      "session_id": "d22e8ac2cc61a323",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d22e8ac2cc61a323",
+      "elapsed_s": 66.0,
+      "status": "ok",
+      "best_affinity": -10.88,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "64",
+      "canonical_name": "Dapagliflozin",
+      "index_key": "DAPAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSI",
+      "tier": "1",
+      "session_id": "e9629795a827264a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e9629795a827264a",
+      "elapsed_s": 116.5,
+      "status": "ok",
+      "best_affinity": -9.983,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "65",
+      "canonical_name": "Ezetimibe",
+      "index_key": "EZETIMIBE_NPC1L1",
+      "pdb_id": "3QNT",
+      "tier": "1",
+      "session_id": "3798e7eef2f99491",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3798e7eef2f99491",
+      "elapsed_s": 15.0,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "66",
+      "canonical_name": "Pravastatin",
+      "index_key": "PRAVASTATIN_HMGCR_PROXY",
+      "pdb_id": "1HW9",
+      "tier": "2",
+      "session_id": "177370c52bb87918",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\177370c52bb87918",
+      "elapsed_s": 95.1,
+      "status": "ok",
+      "best_affinity": -6.836,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "67",
+      "canonical_name": "Lovastatin",
+      "index_key": "LOVASTATIN_HMGCR",
+      "pdb_id": "1HW8",
+      "tier": "1",
+      "session_id": "2c1e31f7d47c77bb",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2c1e31f7d47c77bb",
+      "elapsed_s": 96.1,
+      "status": "ok",
+      "best_affinity": -6.535,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "68",
+      "canonical_name": "Valsartan",
+      "index_key": "VALSARTAN_AT1R_PROXY",
+      "pdb_id": "4ZUD",
+      "tier": "2",
+      "session_id": "4454d4d74b646635",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\4454d4d74b646635",
+      "elapsed_s": 47.5,
+      "status": "ok",
+      "best_affinity": -8.675,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "69",
+      "canonical_name": "Spironolactone",
+      "index_key": "SPIRONOLACTONE_NR3C2",
+      "pdb_id": "2AA2",
+      "tier": "1",
+      "session_id": "b1e58ad085239aa1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b1e58ad085239aa1",
+      "elapsed_s": 29.0,
+      "status": "ok",
+      "best_affinity": -6.66,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_70-79.json

@@ -0,0 +1,169 @@
+{
+  "generated_at": "2026-06-29T23:40:03.246485+00:00",
+  "count": 10,
+  "total_elapsed_s": 1747.9,
+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 7,
+  "results": [
+    {
+      "drug_id": "70",
+      "canonical_name": "Propranolol",
+      "index_key": "PROPRANOLOL_ADRB1_PROXY",
+      "pdb_id": "2Y02",
+      "tier": "2",
+      "session_id": "b5bae316bdf238a5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b5bae316bdf238a5",
+      "elapsed_s": 35.2,
+      "status": "ok",
+      "best_affinity": -6.748,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "71",
+      "canonical_name": "Indomethacin",
+      "index_key": "INDOMETHACIN_COX2_PROXY",
+      "pdb_id": "5IKR",
+      "tier": "2",
+      "session_id": "343447d0e170107a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\343447d0e170107a",
+      "elapsed_s": 90.7,
+      "status": "ok",
+      "best_affinity": -8.11,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "72",
+      "canonical_name": "Ketorolac",
+      "index_key": "KETOROLAC_COX2",
+      "pdb_id": "1Q4G",
+      "tier": "1",
+      "session_id": "3e0f7afb6013ef6d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3e0f7afb6013ef6d",
+      "elapsed_s": 113.1,
+      "status": "ok",
+      "best_affinity": -6.948,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "73",
+      "canonical_name": "Piroxicam",
+      "index_key": "PIROXICAM_COX2_PROXY",
+      "pdb_id": "5IKT",
+      "tier": "2",
+      "session_id": "408626b740c2b2ed",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\408626b740c2b2ed",
+      "elapsed_s": 154.0,
+      "status": "ok",
+      "best_affinity": -6.47,
+      "qc_pass": false,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "74",
+      "canonical_name": "Azithromycin",
+      "index_key": "AZITHROMYCIN_RIBOSOME",
+      "pdb_id": "1YHQ",
+      "tier": "1",
+      "session_id": "7d9666f30745df38",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7d9666f30745df38",
+      "elapsed_s": 728.7,
+      "status": "ok",
+      "best_affinity": -3.443,
+      "qc_pass": false,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "75",
+      "canonical_name": "Amoxicillin",
+      "index_key": "AMOXICILLIN_PBP_PROXY",
+      "pdb_id": "1PWP",
+      "tier": "2",
+      "session_id": "c66f9df2ceeb8baf",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\c66f9df2ceeb8baf",
+      "elapsed_s": 94.2,
+      "status": "ok",
+      "best_affinity": -6.898,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "76",
+      "canonical_name": "Doxycycline",
+      "index_key": "DOXYCYCLINE_RIBOSOME",
+      "pdb_id": "1HNW",
+      "tier": "1",
+      "session_id": "7dbf82e1dc3dc931",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7dbf82e1dc3dc931",
+      "elapsed_s": 0.7,
+      "status": "fail",
+      "failed_at": "m1",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true
+    },
+    {
+      "drug_id": "77",
+      "canonical_name": "Levofloxacin",
+      "index_key": "LEVOFLOXACIN_GYRASE",
+      "pdb_id": "2XCT",
+      "tier": "2",
+      "session_id": "3bad04d9f957542c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3bad04d9f957542c",
+      "elapsed_s": 389.0,
+      "status": "ok",
+      "best_affinity": -7.624,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "78",
+      "canonical_name": "Trimethoprim",
+      "index_key": "TRIMETHOPRIM_DHFR",
+      "pdb_id": "2W9G",
+      "tier": "1",
+      "session_id": "2efa0824f12cd1b9",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2efa0824f12cd1b9",
+      "elapsed_s": 35.8,
+      "status": "ok",
+      "best_affinity": -7.542,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "79",
+      "canonical_name": "Sertraline",
+      "index_key": "SERTRALINE_SERT_PROXY",
+      "pdb_id": "5I6X",
+      "tier": "2",
+      "session_id": "2c05bb00c988648d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2c05bb00c988648d",
+      "elapsed_s": 105.5,
+      "status": "ok",
+      "best_affinity": -9.227,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_80-89.json

@@ -0,0 +1,169 @@
+{
+  "generated_at": "2026-06-29T23:53:00.039730+00:00",
+  "count": 10,
+  "total_elapsed_s": 659.9,
+  "ok": 8,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 8,
+  "results": [
+    {
+      "drug_id": "80",
+      "canonical_name": "Paroxetine",
+      "index_key": "PAROXETINE_SERT",
+      "pdb_id": "5I6X",
+      "tier": "1",
+      "session_id": "172c8b9d2b763380",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\172c8b9d2b763380",
+      "elapsed_s": 119.0,
+      "status": "ok",
+      "best_affinity": -9.378,
+      "qc_pass": true,
+      "route_status": "direct_ok",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "81",
+      "canonical_name": "Osimertinib",
+      "index_key": "OSIMERTINIB_EGFR",
+      "pdb_id": "5XGN",
+      "tier": "1",
+      "session_id": "b2733f1d8ba893e3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b2733f1d8ba893e3",
+      "elapsed_s": 59.1,
+      "status": "ok",
+      "best_affinity": -8.29,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "82",
+      "canonical_name": "Afatinib",
+      "index_key": "AFATINIB_EGFR",
+      "pdb_id": "4G5J",
+      "tier": "1",
+      "session_id": "d9955b9251aa1395",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d9955b9251aa1395",
+      "elapsed_s": 95.6,
+      "status": "ok",
+      "best_affinity": -6.362,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "83",
+      "canonical_name": "Sorafenib",
+      "index_key": "SORAFENIB_BRAF",
+      "pdb_id": "3OG7",
+      "tier": "1",
+      "session_id": "88b880b8cefb9c24",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\88b880b8cefb9c24",
+      "elapsed_s": 51.7,
+      "status": "ok",
+      "best_affinity": -9.859,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "84",
+      "canonical_name": "Cabozantinib",
+      "index_key": "CABOZANTINIB_MET",
+      "pdb_id": "4O1B",
+      "tier": "1",
+      "session_id": "e0cf69e715eb5c96",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e0cf69e715eb5c96",
+      "elapsed_s": 89.5,
+      "status": "ok",
+      "best_affinity": -7.684,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "85",
+      "canonical_name": "Ibrutinib",
+      "index_key": "IBRUTINIB_BTK",
+      "pdb_id": "4O5B",
+      "tier": "1",
+      "session_id": "131a125e328218e2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\131a125e328218e2",
+      "elapsed_s": 18.7,
+      "status": "fail",
+      "failed_at": "m5a",
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "86",
+      "canonical_name": "Olaparib",
+      "index_key": "OLAPARIB_PARP",
+      "pdb_id": "5DS5",
+      "tier": "1",
+      "session_id": "cb7e211ba798724c",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\cb7e211ba798724c",
+      "elapsed_s": 50.8,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "87",
+      "canonical_name": "Ruxolitinib",
+      "index_key": "RUXOLITINIB_JAK2",
+      "pdb_id": "4IVC",
+      "tier": "1",
+      "session_id": "63c3f271ac60016f",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\63c3f271ac60016f",
+      "elapsed_s": 35.3,
+      "status": "ok",
+      "best_affinity": -9.115,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "88",
+      "canonical_name": "Enzalutamide",
+      "index_key": "ENZALUTAMIDE_AR",
+      "pdb_id": "3R5W",
+      "tier": "1",
+      "session_id": "3fbcd648db7b0a31",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3fbcd648db7b0a31",
+      "elapsed_s": 86.3,
+      "status": "ok",
+      "best_affinity": -8.236,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "89",
+      "canonical_name": "Tamoxifen",
+      "index_key": "TAMOXIFEN_ESR1",
+      "pdb_id": "3ERT",
+      "tier": "2",
+      "session_id": "45ad02e26e4be3a2",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\45ad02e26e4be3a2",
+      "elapsed_s": 53.3,
+      "status": "ok",
+      "best_affinity": -9.616,
+      "qc_pass": true,
+      "route_status": "same_pdb_surrogate",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_batch03.json

@@ -0,0 +1,148 @@
+{
+  "generated_at": "2026-06-29T16:31:02.405295+00:00",
+  "count": 10,
+  "total_elapsed_s": 603.2,
+  "ok": 7,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 7,
+  "results": [
+    {
+      "drug_id": "55",
+      "canonical_name": "Trametinib",
+      "index_key": "TRAMETINIB_MEK1",
+      "pdb_id": "7JUX",
+      "tier": "1",
+      "session_id": "9227759c44d3ecf0",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\9227759c44d3ecf0",
+      "elapsed_s": 60.0,
+      "status": "ok",
+      "best_affinity": -8.328,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "56",
+      "canonical_name": "Letrozole",
+      "index_key": "LETROZOLE_CYP19",
+      "pdb_id": "1E3Q",
+      "tier": "1",
+      "session_id": "bec82e76ffb9573e",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\bec82e76ffb9573e",
+      "elapsed_s": 77.3,
+      "status": "ok",
+      "best_affinity": -9.566,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "57",
+      "canonical_name": "Anastrozole",
+      "index_key": "ANASTROZOLE_CYP19",
+      "pdb_id": "3S7S",
+      "tier": "1",
+      "session_id": "fe11d1eb7ff27622",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\fe11d1eb7ff27622",
+      "elapsed_s": 62.3,
+      "status": "ok",
+      "best_affinity": -10.02,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "58",
+      "canonical_name": "Venetoclax",
+      "index_key": "VENETOCLAX_BCL2",
+      "pdb_id": "6O0K",
+      "tier": "1",
+      "session_id": "8670f025502d9dc5",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\8670f025502d9dc5",
+      "elapsed_s": 90.7,
+      "status": "ok",
+      "best_affinity": -10.23,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "59",
+      "canonical_name": "Dabrafenib",
+      "index_key": "DABRAFENIB_BRAF",
+      "pdb_id": "4XV2",
+      "tier": "1",
+      "session_id": "1bbeeeb5ab9f0493",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\1bbeeeb5ab9f0493",
+      "elapsed_s": 84.7,
+      "status": "ok",
+      "best_affinity": -9.434,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "60",
+      "canonical_name": "Carvedilol",
+      "index_key": "CARVEDILOL_ADRB1_PROXY",
+      "pdb_id": "2Y03",
+      "tier": "2",
+      "session_id": "7e25d02de009fc2b",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7e25d02de009fc2b",
+      "elapsed_s": 80.6,
+      "status": "ok",
+      "best_affinity": -9.832,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "62",
+      "canonical_name": "Repaglinide",
+      "index_key": "REPAGLINIDE_KATP",
+      "pdb_id": "3VE0",
+      "tier": "1",
+      "session_id": "e4baa5b23d5805d7",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e4baa5b23d5805d7",
+      "elapsed_s": 47.0,
+      "status": "fail",
+      "failed_at": "m4b",
+      "has_manifest": true
+    },
+    {
+      "drug_id": "63",
+      "canonical_name": "Canagliflozin",
+      "index_key": "CANAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSL",
+      "tier": "1",
+      "session_id": "d22e8ac2cc61a323",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d22e8ac2cc61a323",
+      "elapsed_s": 59.3,
+      "status": "ok",
+      "best_affinity": -10.84,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "64",
+      "canonical_name": "Dapagliflozin",
+      "index_key": "DAPAGLIFLOZIN_SGLT2",
+      "pdb_id": "6VBL",
+      "tier": "1",
+      "session_id": "68817f168179fc00",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\68817f168179fc00",
+      "elapsed_s": 27.1,
+      "status": "fail",
+      "failed_at": "m4b",
+      "has_manifest": true
+    },
+    {
+      "drug_id": "65",
+      "canonical_name": "Ezetimibe",
+      "index_key": "EZETIMIBE_NPC1L1",
+      "pdb_id": "3QNT",
+      "tier": "1",
+      "session_id": "3798e7eef2f99491",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3798e7eef2f99491",
+      "elapsed_s": 14.2,
+      "status": "fail",
+      "failed_at": "m4b",
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_batch03_rerun.json

@@ -0,0 +1,74 @@
+{
+  "generated_at": "2026-06-29T17:32:29.814891+00:00",
+  "count": 4,
+  "total_elapsed_s": 1111.6,
+  "ok": 3,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 2,
+  "results": [
+    {
+      "drug_id": "62",
+      "canonical_name": "Repaglinide",
+      "index_key": "REPAGLINIDE_KATP",
+      "pdb_id": "3SYQ",
+      "tier": "1",
+      "session_id": "e21bd68b6c04e727",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e21bd68b6c04e727",
+      "elapsed_s": 87.6,
+      "status": "ok",
+      "best_affinity": -7.158,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "64",
+      "canonical_name": "Dapagliflozin",
+      "index_key": "DAPAGLIFLOZIN_SGLT2",
+      "pdb_id": "7VSI",
+      "tier": "1",
+      "session_id": "e9629795a827264a",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e9629795a827264a",
+      "elapsed_s": 192.7,
+      "status": "ok",
+      "best_affinity": -10.85,
+      "qc_pass": true,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "65",
+      "canonical_name": "Ezetimibe",
+      "index_key": "EZETIMIBE_NPC1L1",
+      "pdb_id": "3QNT",
+      "tier": "1",
+      "session_id": "3798e7eef2f99491",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3798e7eef2f99491",
+      "elapsed_s": 15.2,
+      "status": "fail",
+      "failed_at": "m4b",
+      "route_status": "no_route",
+      "route_fallback": false,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "74",
+      "canonical_name": "Azithromycin",
+      "index_key": "AZITHROMYCIN_RIBOSOME",
+      "pdb_id": "1YHQ",
+      "tier": "1",
+      "session_id": "7d9666f30745df38",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\7d9666f30745df38",
+      "elapsed_s": 815.4,
+      "status": "ok",
+      "best_affinity": -3.22,
+      "qc_pass": false,
+      "route_status": "cross_pdb_proxy",
+      "route_fallback": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_batch_run_summary_batch04.json

@@ -0,0 +1,150 @@
+{
+  "generated_at": "2026-06-29T16:45:16.477416+00:00",
+  "count": 10,
+  "total_elapsed_s": 726.5,
+  "ok": 9,
+  "partial": 0,
+  "skip": 0,
+  "qc_pass": 9,
+  "results": [
+    {
+      "drug_id": "67",
+      "canonical_name": "Lovastatin",
+      "index_key": "LOVASTATIN_HMGCR",
+      "pdb_id": "1HW8",
+      "tier": "1",
+      "session_id": "2c1e31f7d47c77bb",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2c1e31f7d47c77bb",
+      "elapsed_s": 105.4,
+      "status": "ok",
+      "best_affinity": -6.536,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "69",
+      "canonical_name": "Spironolactone",
+      "index_key": "SPIRONOLACTONE_NR3C2",
+      "pdb_id": "2AA2",
+      "tier": "1",
+      "session_id": "b1e58ad085239aa1",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b1e58ad085239aa1",
+      "elapsed_s": 32.0,
+      "status": "ok",
+      "best_affinity": -6.682,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "72",
+      "canonical_name": "Ketorolac",
+      "index_key": "KETOROLAC_COX2",
+      "pdb_id": "1Q4G",
+      "tier": "1",
+      "session_id": "3e0f7afb6013ef6d",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\3e0f7afb6013ef6d",
+      "elapsed_s": 121.8,
+      "status": "ok",
+      "best_affinity": -6.104,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "74",
+      "canonical_name": "Azithromycin",
+      "index_key": "AZITHROMYCIN_RIBOSOME",
+      "pdb_id": "1YII",
+      "tier": "1",
+      "session_id": "955ee7b5788a42de",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\955ee7b5788a42de",
+      "elapsed_s": 19.3,
+      "status": "fail",
+      "failed_at": "m4b",
+      "has_manifest": true
+    },
+    {
+      "drug_id": "78",
+      "canonical_name": "Trimethoprim",
+      "index_key": "TRIMETHOPRIM_DHFR",
+      "pdb_id": "2W9G",
+      "tier": "1",
+      "session_id": "2efa0824f12cd1b9",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\2efa0824f12cd1b9",
+      "elapsed_s": 37.7,
+      "status": "ok",
+      "best_affinity": -7.537,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "80",
+      "canonical_name": "Paroxetine",
+      "index_key": "PAROXETINE_SERT",
+      "pdb_id": "5I6X",
+      "tier": "1",
+      "session_id": "172c8b9d2b763380",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\172c8b9d2b763380",
+      "elapsed_s": 116.6,
+      "status": "ok",
+      "best_affinity": -9.363,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "81",
+      "canonical_name": "Osimertinib",
+      "index_key": "OSIMERTINIB_EGFR",
+      "pdb_id": "5XGN",
+      "tier": "1",
+      "session_id": "b2733f1d8ba893e3",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\b2733f1d8ba893e3",
+      "elapsed_s": 60.3,
+      "status": "ok",
+      "best_affinity": -8.293,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "82",
+      "canonical_name": "Afatinib",
+      "index_key": "AFATINIB_EGFR",
+      "pdb_id": "4G5J",
+      "tier": "1",
+      "session_id": "d9955b9251aa1395",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\d9955b9251aa1395",
+      "elapsed_s": 82.6,
+      "status": "ok",
+      "best_affinity": -7.621,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "83",
+      "canonical_name": "Sorafenib",
+      "index_key": "SORAFENIB_BRAF",
+      "pdb_id": "3OG7",
+      "tier": "1",
+      "session_id": "88b880b8cefb9c24",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\88b880b8cefb9c24",
+      "elapsed_s": 52.3,
+      "status": "ok",
+      "best_affinity": -9.811,
+      "qc_pass": true,
+      "has_manifest": true
+    },
+    {
+      "drug_id": "84",
+      "canonical_name": "Cabozantinib",
+      "index_key": "CABOZANTINIB_MET",
+      "pdb_id": "4O1B",
+      "tier": "1",
+      "session_id": "e0cf69e715eb5c96",
+      "session_dir": "C:\\Users\\User\\Downloads\\moltgate_UI\\data\\sessions\\e0cf69e715eb5c96",
+      "elapsed_s": 98.4,
+      "status": "ok",
+      "best_affinity": -7.709,
+      "qc_pass": true,
+      "has_manifest": true
+    }
+  ]
+}

config/catalog_failure_review.json

@@ -0,0 +1,159 @@
+{
+  "total_with_docking_json": 54,
+  "qc_pass": 44,
+  "qc_fail_count": 9,
+  "pipeline_incomplete": [
+    {
+      "drug_id": 0,
+      "name": "?",
+      "target": "TUBULIN",
+      "session": "07e2d3dd2cbe9191",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 65,
+      "name": "Ezetimibe",
+      "target": "EZETIMIBE_NPC1L1",
+      "session": "3798e7eef2f99491",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 64,
+      "name": "Dapagliflozin",
+      "target": "DAPAGLIFLOZIN_SGLT2",
+      "session": "68817f168179fc00",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 1,
+      "name": "Ibuprofen",
+      "target": "COX2",
+      "session": "93e44ebf6158878c",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 74,
+      "name": "Azithromycin",
+      "target": "AZITHROMYCIN_RIBOSOME",
+      "session": "955ee7b5788a42de",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 24,
+      "name": "Linagliptin",
+      "target": "DPP4_LINAGLIPTIN",
+      "session": "e213a429cd687763",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    },
+    {
+      "drug_id": 62,
+      "name": "Repaglinide",
+      "target": "REPAGLINIDE_KATP",
+      "session": "e4baa5b23d5805d7",
+      "reason": "M4B Stage 22: Stage 21 無候選配體"
+    }
+  ],
+  "qc_fail": [
+    {
+      "drug_id": 0,
+      "name": "?",
+      "target": "AMPK",
+      "affinity": -4.317,
+      "flags": [
+        "SCORE_WEAK: best pose -4.317 kcal/mol > 閾值 -6.0"
+      ],
+      "session": "22b8546c23e294b0"
+    },
+    {
+      "drug_id": 1,
+      "name": "Ibuprofen",
+      "target": "COX2",
+      "affinity": -6.666,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session": "ada64fbfe48c740c"
+    },
+    {
+      "drug_id": 1,
+      "name": "Ibuprofen",
+      "target": "COX2",
+      "affinity": -7.57,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8]"
+      ],
+      "session": "C01"
+    },
+    {
+      "drug_id": 2,
+      "name": "Celecoxib",
+      "target": "COX2_CLX",
+      "affinity": -12.12,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8, 9]"
+      ],
+      "session": "C02"
+    },
+    {
+      "drug_id": 4,
+      "name": "Imatinib",
+      "target": "ABLABL",
+      "affinity": -12.71,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [3, 6, 7, 8, 9]"
+      ],
+      "session": "C04"
+    },
+    {
+      "drug_id": 8,
+      "name": "Acetazolamide",
+      "target": "CA2",
+      "affinity": -5.546,
+      "flags": [
+        "SCORE_WEAK: best pose -5.546 kcal/mol > 閾值 -6.0"
+      ],
+      "session": "C08"
+    },
+    {
+      "drug_id": 11,
+      "name": "Tacrolimus",
+      "target": "FKBP12_TACROLIMUS",
+      "affinity": -5.96,
+      "flags": [
+        "SCORE_WEAK: best pose -5.960 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "session": "C11"
+    },
+    {
+      "drug_id": 18,
+      "name": "Nilotinib",
+      "target": "ABL_NILOTINIB",
+      "affinity": -10.37,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session": "C18"
+    },
+    {
+      "drug_id": 33,
+      "name": "Simvastatin",
+      "target": "SIMVASTATIN_HMGCR",
+      "affinity": -6.829,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session": "65c19611400eb4c1"
+    },
+    {
+      "drug_id": 39,
+      "name": "Fenofibrate",
+      "target": "FENOFIBRATE_PPARALPHA",
+      "affinity": -8.87,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session": "d7a6ccdf1970a7c1"
+    }
+  ]
+}

config/catalog_review_1-120.json

@@ -0,0 +1,2035 @@
+{
+  "range": "1-120",
+  "summary": {
+    "total": 120,
+    "ok_qc_pass": 84,
+    "ok_qc_fail": 26,
+    "pipeline_fail": 10,
+    "no_run": 0
+  },
+  "entries": [
+    {
+      "drug_id": 1,
+      "canonical_name": "Ibuprofen",
+      "index_key": "COX2",
+      "tier": "1",
+      "pdb_id_catalog": "5IKT",
+      "het_id_catalog": "TLF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.57,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8]"
+      ],
+      "session_id": "C01",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 2,
+      "canonical_name": "Celecoxib",
+      "index_key": "COX2_CLX",
+      "tier": "1",
+      "pdb_id_catalog": "3LN1",
+      "het_id_catalog": "CLX",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -12.12,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8, 9]"
+      ],
+      "session_id": "C02",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 3,
+      "canonical_name": "Oseltamivir",
+      "index_key": "NEURAMINIDASE",
+      "tier": "1",
+      "pdb_id_catalog": "2HU4",
+      "het_id_catalog": "G39",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -6.353,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "session_id": "C03",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 4,
+      "canonical_name": "Imatinib",
+      "index_key": "ABLABL",
+      "tier": "1",
+      "pdb_id_catalog": "1IEP",
+      "het_id_catalog": "STI",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -12.71,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [3, 6, 7, 8, 9]"
+      ],
+      "session_id": "C04",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 5,
+      "canonical_name": "Methotrexate",
+      "index_key": "DHFR",
+      "tier": "1",
+      "pdb_id_catalog": "1U72",
+      "het_id_catalog": "MTX",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.66,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C05",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 6,
+      "canonical_name": "Fluconazole",
+      "index_key": "CYP51",
+      "tier": "1",
+      "pdb_id_catalog": "4WMZ",
+      "het_id_catalog": "FLC",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.141,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C06",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 7,
+      "canonical_name": "Sildenafil",
+      "index_key": "PDE5",
+      "tier": "1",
+      "pdb_id_catalog": "2H42",
+      "het_id_catalog": "SLD",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.364,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C07",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 8,
+      "canonical_name": "Acetazolamide",
+      "index_key": "CA2",
+      "tier": "1",
+      "pdb_id_catalog": "3HS4",
+      "het_id_catalog": "AZM",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -5.546,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.546 kcal/mol > 閾值 -6.0"
+      ],
+      "session_id": "C08",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 9,
+      "canonical_name": "Gefitinib",
+      "index_key": "EGFR",
+      "tier": "1",
+      "pdb_id_catalog": "4WKQ",
+      "het_id_catalog": "IRE",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.04,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C09",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 10,
+      "canonical_name": "Warfarin",
+      "index_key": "VKOR",
+      "tier": "1",
+      "pdb_id_catalog": "6WV3",
+      "het_id_catalog": "SWF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -11.28,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "session_id": "C10",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 11,
+      "canonical_name": "Tacrolimus",
+      "index_key": "FKBP12_TACROLIMUS",
+      "tier": "1",
+      "pdb_id_catalog": "1FKJ",
+      "het_id_catalog": "FK5",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -5.96,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.960 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "session_id": "C11",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 12,
+      "canonical_name": "Quetiapine",
+      "index_key": "DRD2_QUETIAPINE_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "6CM4",
+      "het_id_catalog": "8NU",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.647,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C12",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 13,
+      "canonical_name": "Erlotinib",
+      "index_key": "EGFR_ERLOTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "1M17",
+      "het_id_catalog": "AQ4",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.023,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C13",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 14,
+      "canonical_name": "Vardenafil",
+      "index_key": "PDE5_VARDENAFIL",
+      "tier": "1",
+      "pdb_id_catalog": "1UDT",
+      "het_id_catalog": "VIA",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.176,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C14",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 15,
+      "canonical_name": "Apixaban",
+      "index_key": "FXA_APIXABAN",
+      "tier": "1",
+      "pdb_id_catalog": "2P16",
+      "het_id_catalog": "GG2",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.328,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C15",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 16,
+      "canonical_name": "Rivaroxaban",
+      "index_key": "FXA_RIVAROXABAN",
+      "tier": "1",
+      "pdb_id_catalog": "2W26",
+      "het_id_catalog": "RIV",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -10.17,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C16",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 17,
+      "canonical_name": "Vorinostat",
+      "index_key": "HDAC2_VORINOSTAT",
+      "tier": "1",
+      "pdb_id_catalog": "4LXZ",
+      "het_id_catalog": "SHH",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -6.436,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C17",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 18,
+      "canonical_name": "Nilotinib",
+      "index_key": "ABL_NILOTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3CS9",
+      "het_id_catalog": "NIL",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -10.37,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session_id": "C18",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 19,
+      "canonical_name": "Bosutinib",
+      "index_key": "ABL_BOSUTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3UE4",
+      "het_id_catalog": "DB8",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.134,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C19",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 20,
+      "canonical_name": "Ponatinib",
+      "index_key": "DDR1_PONATINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3ZOS",
+      "het_id_catalog": "0LI",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -13.08,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C20",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 21,
+      "canonical_name": "Cilomilast",
+      "index_key": "PDE4D_CILOMILAST",
+      "tier": "1",
+      "pdb_id_catalog": "1XOM",
+      "het_id_catalog": "CIO",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.017,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C21",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 22,
+      "canonical_name": "Roflumilast",
+      "index_key": "PDE4D_ROFLUMILAST",
+      "tier": "1",
+      "pdb_id_catalog": "3G4L",
+      "het_id_catalog": "ROF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.192,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C22",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 23,
+      "canonical_name": "Alogliptin",
+      "index_key": "DPP4_ALOGLIPTIN",
+      "tier": "1",
+      "pdb_id_catalog": "2ONC",
+      "het_id_catalog": "SY1",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.076,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "session_id": "C23",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 24,
+      "canonical_name": "Linagliptin",
+      "index_key": "DPP4_LINAGLIPTIN",
+      "tier": "1",
+      "pdb_id_catalog": "2RGU",
+      "het_id_catalog": "356",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.064,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C24",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 25,
+      "canonical_name": "Metformin",
+      "index_key": "AMPK_METFORMIN_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4CFE",
+      "het_id_catalog": "992",
+      "source": "moltgate_ui",
+      "session_id": "9ebbce7340b7931f",
+      "run_status": "ok",
+      "best_affinity": -5.102,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.102 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "4CFE",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 26,
+      "canonical_name": "Sitagliptin",
+      "index_key": "SITAGLIPTIN_DPP4",
+      "tier": "1",
+      "pdb_id_catalog": "1X70",
+      "het_id_catalog": "715",
+      "source": "moltgate_ui",
+      "session_id": "6cdc0d35bebdfd85",
+      "run_status": "ok",
+      "best_affinity": -8.859,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "1X70",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 27,
+      "canonical_name": "Atorvastatin",
+      "index_key": "ATORVASTATIN_HMGCR_PROXY",
+      "tier": "1",
+      "pdb_id_catalog": "1HWK",
+      "het_id_catalog": "117",
+      "source": "moltgate_ui",
+      "session_id": "22fedb45a5c250d5",
+      "run_status": "ok",
+      "best_affinity": -8.714,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "1HWK",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 28,
+      "canonical_name": "Aspirin",
+      "index_key": "ASPIRIN_COX2",
+      "tier": "1",
+      "pdb_id_catalog": "5IKT",
+      "het_id_catalog": "TLF",
+      "source": "moltgate_ui",
+      "session_id": "a3143655e2919427",
+      "run_status": "ok",
+      "best_affinity": -6.673,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "5IKT",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 29,
+      "canonical_name": "Omeprazole",
+      "index_key": "OMEPRAZOLE_CYP2C19",
+      "tier": "2",
+      "pdb_id_catalog": "4GQS",
+      "het_id_catalog": "0XV",
+      "source": "moltgate_ui",
+      "session_id": "f03eede6e628958c",
+      "run_status": "ok",
+      "best_affinity": -8.57,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "4GQS",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 30,
+      "canonical_name": "Amlodipine",
+      "index_key": "AMLODIPINE_CACNA1C_PROXY",
+      "tier": "1",
+      "pdb_id_catalog": "8WE8",
+      "het_id_catalog": "6UB",
+      "source": "moltgate_ui",
+      "session_id": "316189372316ee9c",
+      "run_status": "ok",
+      "best_affinity": -7.055,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "8WE8",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 31,
+      "canonical_name": "Losartan",
+      "index_key": "LOSARTAN_AT1R_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4ZUD",
+      "het_id_catalog": "OLM",
+      "source": "moltgate_ui",
+      "session_id": "f27ddb5f4a82a41b",
+      "run_status": "ok",
+      "best_affinity": -9.237,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4ZUD",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 32,
+      "canonical_name": "Rosuvastatin",
+      "index_key": "ROSUVASTATIN_HMGCR",
+      "tier": "1",
+      "pdb_id_catalog": "3B7Q",
+      "het_id_catalog": "6PL",
+      "source": "moltgate_ui",
+      "session_id": "ec560eb83ee7eb0a",
+      "run_status": "ok",
+      "best_affinity": -9.488,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "3B7Q",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 33,
+      "canonical_name": "Simvastatin",
+      "index_key": "SIMVASTATIN_HMGCR",
+      "tier": "1",
+      "pdb_id_catalog": "1HW9",
+      "het_id_catalog": "SIM",
+      "source": "moltgate_ui",
+      "session_id": "65c19611400eb4c1",
+      "run_status": "ok",
+      "best_affinity": -6.727,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "1HW9",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 34,
+      "canonical_name": "Pioglitazone",
+      "index_key": "PIOGLITAZONE_PPARgamma_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "2PRG",
+      "het_id_catalog": "BRL",
+      "source": "moltgate_ui",
+      "session_id": "76c353230cb47516",
+      "run_status": "ok",
+      "best_affinity": -10.28,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "2PRG",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 35,
+      "canonical_name": "Empagliflozin",
+      "index_key": "EMPAGLIFLOZIN_SGLT2",
+      "tier": "1",
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+    {
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+    {
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+    {
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+    {
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+      "pdb_id": "5I6X",
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+    {
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+    {
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+    {
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+      "pdb_id": "4O1B",
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+    {
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+    {
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+    {
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+      "pdb_id": "4LXZ",
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+    {
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+      "canonical_name": "Metronidazole",
+      "index_key": "METRONIDAZOLE_NITROREDUCTASE",
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+      "review_class": "A_pipeline_fail"
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+    {
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+      "tier": "1",
+      "pdb_id_catalog": "1YHQ",
+      "het_id_catalog": "CLI",
+      "source": "moltgate_ui",
+      "session_id": "9f5ebd6af574a905",
+      "run_status": "ok",
+      "best_affinity": -4.243,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.243 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1YHQ",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 108,
+      "canonical_name": "Vancomycin",
+      "index_key": "VANCOMYCIN_PBP",
+      "tier": "1",
+      "pdb_id_catalog": "1FVM",
+      "het_id_catalog": "VAN",
+      "source": "moltgate_ui",
+      "session_id": "562f960e8d721e60",
+      "run_status": "ok",
+      "best_affinity": -2.733,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -2.733 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1FVM",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 109,
+      "canonical_name": "Clarithromycin",
+      "index_key": "CLARITHROMYCIN_RIBOSOME",
+      "tier": "1",
+      "pdb_id_catalog": "1YIJ",
+      "het_id_catalog": "CLR",
+      "source": "moltgate_ui",
+      "session_id": "61f47136fa5514b1",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 110,
+      "canonical_name": "Rifampin",
+      "index_key": "RIFAMPIN_RNAP",
+      "tier": "1",
+      "pdb_id_catalog": "5UAC",
+      "het_id_catalog": "RFP",
+      "source": "moltgate_ui",
+      "session_id": "2afb81f90cb867c7",
+      "run_status": "ok",
+      "best_affinity": -6.41,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "5UAC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 111,
+      "canonical_name": "Regorafenib",
+      "index_key": "REGORAFENIB_BRAF",
+      "tier": "1",
+      "pdb_id_catalog": "4RT7",
+      "het_id_catalog": "RGF",
+      "source": "moltgate_ui",
+      "session_id": "77bdd5d1c6c34c9b",
+      "run_status": "ok",
+      "best_affinity": -10.96,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "4RT7",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 112,
+      "canonical_name": "Lenvatinib",
+      "index_key": "LENVATINIB_VEGFR2",
+      "tier": "1",
+      "pdb_id_catalog": "4UQI",
+      "het_id_catalog": "LVN",
+      "source": "moltgate_ui",
+      "session_id": "3c9fd5dea6a09758",
+      "run_status": "ok",
+      "best_affinity": -6.884,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4UQI",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 113,
+      "canonical_name": "Axitinib",
+      "index_key": "AXITINIB_VEGFR2",
+      "tier": "1",
+      "pdb_id_catalog": "4AGC",
+      "het_id_catalog": "AXN",
+      "source": "moltgate_ui",
+      "session_id": "260e4358ee89dc53",
+      "run_status": "ok",
+      "best_affinity": -8.413,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "4AGC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 114,
+      "canonical_name": "Everolimus",
+      "index_key": "EVEROLIMUS_MTOR",
+      "tier": "1",
+      "pdb_id_catalog": "4JT6",
+      "het_id_catalog": "EVL",
+      "source": "moltgate_ui",
+      "session_id": "ceb624ee3abaef94",
+      "run_status": "ok",
+      "best_affinity": -7.174,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4JT6",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 115,
+      "canonical_name": "Crizotinib",
+      "index_key": "CRIZOTINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "2XP2",
+      "het_id_catalog": "CRI",
+      "source": "moltgate_ui",
+      "session_id": "5ff1e7d227d4b420",
+      "run_status": "ok",
+      "best_affinity": -8.854,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "2XP2",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 116,
+      "canonical_name": "Alectinib",
+      "index_key": "ALECTINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "4YNP",
+      "het_id_catalog": "AIT",
+      "source": "moltgate_ui",
+      "session_id": "daefe717a30c2de4",
+      "run_status": "ok",
+      "best_affinity": -8.514,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4YNP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 117,
+      "canonical_name": "Ceritinib",
+      "index_key": "CERITINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "4MKC",
+      "het_id_catalog": "LDK",
+      "source": "moltgate_ui",
+      "session_id": "3152e55e09e8451a",
+      "run_status": "ok",
+      "best_affinity": -8.581,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4MKC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 118,
+      "canonical_name": "Clopidogrel",
+      "index_key": "CLOPIDOGREL_P2Y12_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4PY0",
+      "het_id_catalog": "TIC",
+      "source": "moltgate_ui",
+      "session_id": "8de55865e8867022",
+      "run_status": "ok",
+      "best_affinity": -6.102,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "4PY0",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 119,
+      "canonical_name": "Amiodarone",
+      "index_key": "AMIODARONE_KCNH2_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5VA2",
+      "het_id_catalog": "AMI",
+      "source": "moltgate_ui",
+      "session_id": "aa4e16c3b638e4d5",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 120,
+      "canonical_name": "Digoxin",
+      "index_key": "DIGOXIN_PGP",
+      "tier": "1",
+      "pdb_id_catalog": "3G60",
+      "het_id_catalog": "DIG",
+      "source": "moltgate_ui",
+      "session_id": "6c2d9b61882105e0",
+      "run_status": "ok",
+      "best_affinity": -7.635,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "3G60",
+      "review_class": "A_pass"
+    }
+  ]
+}

config/catalog_review_1-129.json

@@ -0,0 +1,2187 @@
+{
+  "range": "1-129",
+  "summary": {
+    "total": 129,
+    "ok_qc_pass": 92,
+    "ok_qc_fail": 27,
+    "pipeline_fail": 10,
+    "no_run": 0
+  },
+  "entries": [
+    {
+      "drug_id": 1,
+      "canonical_name": "Ibuprofen",
+      "index_key": "COX2",
+      "tier": "1",
+      "pdb_id_catalog": "5IKT",
+      "het_id_catalog": "TLF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.57,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8]"
+      ],
+      "session_id": "C01",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 2,
+      "canonical_name": "Celecoxib",
+      "index_key": "COX2_CLX",
+      "tier": "1",
+      "pdb_id_catalog": "3LN1",
+      "het_id_catalog": "CLX",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -12.12,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8, 9]"
+      ],
+      "session_id": "C02",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 3,
+      "canonical_name": "Oseltamivir",
+      "index_key": "NEURAMINIDASE",
+      "tier": "1",
+      "pdb_id_catalog": "2HU4",
+      "het_id_catalog": "G39",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -6.353,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "session_id": "C03",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 4,
+      "canonical_name": "Imatinib",
+      "index_key": "ABLABL",
+      "tier": "1",
+      "pdb_id_catalog": "1IEP",
+      "het_id_catalog": "STI",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -12.71,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [3, 6, 7, 8, 9]"
+      ],
+      "session_id": "C04",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 5,
+      "canonical_name": "Methotrexate",
+      "index_key": "DHFR",
+      "tier": "1",
+      "pdb_id_catalog": "1U72",
+      "het_id_catalog": "MTX",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.66,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C05",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 6,
+      "canonical_name": "Fluconazole",
+      "index_key": "CYP51",
+      "tier": "1",
+      "pdb_id_catalog": "4WMZ",
+      "het_id_catalog": "FLC",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.141,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C06",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 7,
+      "canonical_name": "Sildenafil",
+      "index_key": "PDE5",
+      "tier": "1",
+      "pdb_id_catalog": "2H42",
+      "het_id_catalog": "SLD",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.364,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C07",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 8,
+      "canonical_name": "Acetazolamide",
+      "index_key": "CA2",
+      "tier": "1",
+      "pdb_id_catalog": "3HS4",
+      "het_id_catalog": "AZM",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -5.546,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.546 kcal/mol > 閾值 -6.0"
+      ],
+      "session_id": "C08",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 9,
+      "canonical_name": "Gefitinib",
+      "index_key": "EGFR",
+      "tier": "1",
+      "pdb_id_catalog": "4WKQ",
+      "het_id_catalog": "IRE",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.04,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C09",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 10,
+      "canonical_name": "Warfarin",
+      "index_key": "VKOR",
+      "tier": "1",
+      "pdb_id_catalog": "6WV3",
+      "het_id_catalog": "SWF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -11.28,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "session_id": "C10",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 11,
+      "canonical_name": "Tacrolimus",
+      "index_key": "FKBP12_TACROLIMUS",
+      "tier": "1",
+      "pdb_id_catalog": "1FKJ",
+      "het_id_catalog": "FK5",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -5.96,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.960 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "session_id": "C11",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 12,
+      "canonical_name": "Quetiapine",
+      "index_key": "DRD2_QUETIAPINE_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "6CM4",
+      "het_id_catalog": "8NU",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.647,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C12",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 13,
+      "canonical_name": "Erlotinib",
+      "index_key": "EGFR_ERLOTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "1M17",
+      "het_id_catalog": "AQ4",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.023,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C13",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 14,
+      "canonical_name": "Vardenafil",
+      "index_key": "PDE5_VARDENAFIL",
+      "tier": "1",
+      "pdb_id_catalog": "1UDT",
+      "het_id_catalog": "VIA",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.176,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C14",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 15,
+      "canonical_name": "Apixaban",
+      "index_key": "FXA_APIXABAN",
+      "tier": "1",
+      "pdb_id_catalog": "2P16",
+      "het_id_catalog": "GG2",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.328,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C15",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 16,
+      "canonical_name": "Rivaroxaban",
+      "index_key": "FXA_RIVAROXABAN",
+      "tier": "1",
+      "pdb_id_catalog": "2W26",
+      "het_id_catalog": "RIV",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -10.17,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C16",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 17,
+      "canonical_name": "Vorinostat",
+      "index_key": "HDAC2_VORINOSTAT",
+      "tier": "1",
+      "pdb_id_catalog": "4LXZ",
+      "het_id_catalog": "SHH",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -6.436,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C17",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 18,
+      "canonical_name": "Nilotinib",
+      "index_key": "ABL_NILOTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3CS9",
+      "het_id_catalog": "NIL",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -10.37,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "session_id": "C18",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 19,
+      "canonical_name": "Bosutinib",
+      "index_key": "ABL_BOSUTINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3UE4",
+      "het_id_catalog": "DB8",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -8.134,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C19",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 20,
+      "canonical_name": "Ponatinib",
+      "index_key": "DDR1_PONATINIB",
+      "tier": "1",
+      "pdb_id_catalog": "3ZOS",
+      "het_id_catalog": "0LI",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -13.08,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C20",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 21,
+      "canonical_name": "Cilomilast",
+      "index_key": "PDE4D_CILOMILAST",
+      "tier": "1",
+      "pdb_id_catalog": "1XOM",
+      "het_id_catalog": "CIO",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.017,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C21",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 22,
+      "canonical_name": "Roflumilast",
+      "index_key": "PDE4D_ROFLUMILAST",
+      "tier": "1",
+      "pdb_id_catalog": "3G4L",
+      "het_id_catalog": "ROF",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.192,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C22",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 23,
+      "canonical_name": "Alogliptin",
+      "index_key": "DPP4_ALOGLIPTIN",
+      "tier": "1",
+      "pdb_id_catalog": "2ONC",
+      "het_id_catalog": "SY1",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -7.076,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "session_id": "C23",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 24,
+      "canonical_name": "Linagliptin",
+      "index_key": "DPP4_LINAGLIPTIN",
+      "tier": "1",
+      "pdb_id_catalog": "2RGU",
+      "het_id_catalog": "356",
+      "source": "creadrug24",
+      "run_status": "ok",
+      "best_affinity": -9.064,
+      "qc_pass": true,
+      "flags": [],
+      "session_id": "C24",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 25,
+      "canonical_name": "Metformin",
+      "index_key": "AMPK_METFORMIN_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4CFE",
+      "het_id_catalog": "992",
+      "source": "moltgate_ui",
+      "session_id": "9ebbce7340b7931f",
+      "run_status": "ok",
+      "best_affinity": -5.102,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -5.102 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "4CFE",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 26,
+      "canonical_name": "Sitagliptin",
+      "index_key": "SITAGLIPTIN_DPP4",
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+      ],
+      "pdb_id": "8WE8",
+      "review_class": "A_pass"
+    },
+    {
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+      "canonical_name": "Verapamil",
+      "index_key": "VERAPAMIL_CACNA1C_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "8WE8",
+      "het_id_catalog": "6UB",
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+      "session_id": "80fb56ee4e650648",
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+      "flags": [],
+      "pdb_id": "8WE8",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 100,
+      "canonical_name": "Pantoprazole",
+      "index_key": "PANTOPRAZOLE_CYP2C19_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4GQS",
+      "het_id_catalog": "0XV",
+      "source": "moltgate_ui",
+      "session_id": "4a9ec2bae5439cfb",
+      "run_status": "ok",
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+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "4GQS",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 101,
+      "canonical_name": "Colchicine",
+      "index_key": "COLCHICINE_TUBULIN",
+      "tier": "1",
+      "pdb_id_catalog": "1BT6",
+      "het_id_catalog": "COL",
+      "source": "moltgate_ui",
+      "session_id": "79fb6729abb9421e",
+      "run_status": "fail",
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+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 102,
+      "canonical_name": "Sulindac",
+      "index_key": "SULINDAC_COX2_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5IKR",
+      "het_id_catalog": "ID8",
+      "source": "moltgate_ui",
+      "session_id": "11547a90c4a50a13",
+      "run_status": "ok",
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+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "5IKR",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 103,
+      "canonical_name": "Gabapentin",
+      "index_key": "GABAPENTIN_CACNA2D_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5E6I",
+      "het_id_catalog": "GBP",
+      "source": "moltgate_ui",
+      "session_id": "a6eef95399f928b5",
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+      "flags": [],
+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 104,
+      "canonical_name": "Carbamazepine",
+      "index_key": "CARBAMAZEPINE_NAV_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5E6I",
+      "het_id_catalog": "GBP",
+      "source": "moltgate_ui",
+      "session_id": "4d252ef951059a9a",
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+      "flags": [],
+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 105,
+      "canonical_name": "Valproic acid",
+      "index_key": "VALPROIC_ACID_HDAC_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4LXZ",
+      "het_id_catalog": "SHH",
+      "source": "moltgate_ui",
+      "session_id": "3a62507682e6bf11",
+      "run_status": "ok",
+      "best_affinity": -4.888,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.888 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "4LXZ",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 106,
+      "canonical_name": "Metronidazole",
+      "index_key": "METRONIDAZOLE_NITROREDUCTASE",
+      "tier": "1",
+      "pdb_id_catalog": "1MNU",
+      "het_id_catalog": "MET",
+      "source": "moltgate_ui",
+      "session_id": "72eb1acbbf72bc3c",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 107,
+      "canonical_name": "Clindamycin",
+      "index_key": "CLINDAMYCIN_RIBOSOME",
+      "tier": "1",
+      "pdb_id_catalog": "1YHQ",
+      "het_id_catalog": "CLI",
+      "source": "moltgate_ui",
+      "session_id": "9f5ebd6af574a905",
+      "run_status": "ok",
+      "best_affinity": -4.243,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.243 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1YHQ",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 108,
+      "canonical_name": "Vancomycin",
+      "index_key": "VANCOMYCIN_PBP",
+      "tier": "1",
+      "pdb_id_catalog": "1FVM",
+      "het_id_catalog": "VAN",
+      "source": "moltgate_ui",
+      "session_id": "562f960e8d721e60",
+      "run_status": "ok",
+      "best_affinity": -2.733,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -2.733 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1FVM",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 109,
+      "canonical_name": "Clarithromycin",
+      "index_key": "CLARITHROMYCIN_RIBOSOME",
+      "tier": "1",
+      "pdb_id_catalog": "1YIJ",
+      "het_id_catalog": "CLR",
+      "source": "moltgate_ui",
+      "session_id": "61f47136fa5514b1",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 110,
+      "canonical_name": "Rifampin",
+      "index_key": "RIFAMPIN_RNAP",
+      "tier": "1",
+      "pdb_id_catalog": "5UAC",
+      "het_id_catalog": "RFP",
+      "source": "moltgate_ui",
+      "session_id": "2afb81f90cb867c7",
+      "run_status": "ok",
+      "best_affinity": -6.41,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "5UAC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 111,
+      "canonical_name": "Regorafenib",
+      "index_key": "REGORAFENIB_BRAF",
+      "tier": "1",
+      "pdb_id_catalog": "4RT7",
+      "het_id_catalog": "RGF",
+      "source": "moltgate_ui",
+      "session_id": "77bdd5d1c6c34c9b",
+      "run_status": "ok",
+      "best_affinity": -10.96,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "4RT7",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 112,
+      "canonical_name": "Lenvatinib",
+      "index_key": "LENVATINIB_VEGFR2",
+      "tier": "1",
+      "pdb_id_catalog": "4UQI",
+      "het_id_catalog": "LVN",
+      "source": "moltgate_ui",
+      "session_id": "3c9fd5dea6a09758",
+      "run_status": "ok",
+      "best_affinity": -6.884,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4UQI",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 113,
+      "canonical_name": "Axitinib",
+      "index_key": "AXITINIB_VEGFR2",
+      "tier": "1",
+      "pdb_id_catalog": "4AGC",
+      "het_id_catalog": "AXN",
+      "source": "moltgate_ui",
+      "session_id": "260e4358ee89dc53",
+      "run_status": "ok",
+      "best_affinity": -8.413,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "4AGC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 114,
+      "canonical_name": "Everolimus",
+      "index_key": "EVEROLIMUS_MTOR",
+      "tier": "1",
+      "pdb_id_catalog": "4JT6",
+      "het_id_catalog": "EVL",
+      "source": "moltgate_ui",
+      "session_id": "ceb624ee3abaef94",
+      "run_status": "ok",
+      "best_affinity": -7.174,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4JT6",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 115,
+      "canonical_name": "Crizotinib",
+      "index_key": "CRIZOTINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "2XP2",
+      "het_id_catalog": "CRI",
+      "source": "moltgate_ui",
+      "session_id": "5ff1e7d227d4b420",
+      "run_status": "ok",
+      "best_affinity": -8.854,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "2XP2",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 116,
+      "canonical_name": "Alectinib",
+      "index_key": "ALECTINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "4YNP",
+      "het_id_catalog": "AIT",
+      "source": "moltgate_ui",
+      "session_id": "daefe717a30c2de4",
+      "run_status": "ok",
+      "best_affinity": -8.514,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4YNP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 117,
+      "canonical_name": "Ceritinib",
+      "index_key": "CERITINIB_ALK",
+      "tier": "1",
+      "pdb_id_catalog": "4MKC",
+      "het_id_catalog": "LDK",
+      "source": "moltgate_ui",
+      "session_id": "3152e55e09e8451a",
+      "run_status": "ok",
+      "best_affinity": -8.581,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4MKC",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 118,
+      "canonical_name": "Clopidogrel",
+      "index_key": "CLOPIDOGREL_P2Y12_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4PY0",
+      "het_id_catalog": "TIC",
+      "source": "moltgate_ui",
+      "session_id": "8de55865e8867022",
+      "run_status": "ok",
+      "best_affinity": -6.102,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "4PY0",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 119,
+      "canonical_name": "Amiodarone",
+      "index_key": "AMIODARONE_KCNH2_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5VA2",
+      "het_id_catalog": "AMI",
+      "source": "moltgate_ui",
+      "session_id": "aa4e16c3b638e4d5",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "fail_reason": "Stage 21 無候選配體，無法確認配體身份",
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 120,
+      "canonical_name": "Digoxin",
+      "index_key": "DIGOXIN_PGP",
+      "tier": "1",
+      "pdb_id_catalog": "3G60",
+      "het_id_catalog": "DIG",
+      "source": "moltgate_ui",
+      "session_id": "6c2d9b61882105e0",
+      "run_status": "ok",
+      "best_affinity": -7.635,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "3G60",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 121,
+      "canonical_name": "Esomeprazole",
+      "index_key": "ESOMEPRAZOLE_CYP2C19_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "4GQS",
+      "het_id_catalog": "0XV",
+      "source": "moltgate_ui",
+      "session_id": "09e3d437a9fdad49",
+      "run_status": "ok",
+      "best_affinity": -7.841,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "4GQS",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 122,
+      "canonical_name": "Nateglinide",
+      "index_key": "NATEGLINIDE_KATP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "3VE0",
+      "het_id_catalog": "REP",
+      "source": "moltgate_ui",
+      "session_id": "f9f9cab8d78202cf",
+      "run_status": "ok",
+      "best_affinity": -6.86,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "3SYQ",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 123,
+      "canonical_name": "Voglibose",
+      "index_key": "VOGLIBOSE_GLUCOSIDASE_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "2QV4",
+      "het_id_catalog": "ACA",
+      "source": "moltgate_ui",
+      "session_id": "edb6b8f1c6e3a33b",
+      "run_status": "ok",
+      "best_affinity": -7.115,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "2QV4",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 124,
+      "canonical_name": "Eplerenone",
+      "index_key": "EPLERENONE_NR3C2",
+      "tier": "1",
+      "pdb_id_catalog": "2W44",
+      "het_id_catalog": "EPL",
+      "source": "moltgate_ui",
+      "session_id": "ad90d3f0c613e7d7",
+      "run_status": "ok",
+      "best_affinity": -6.523,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "2AA2",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 125,
+      "canonical_name": "Telmisartan",
+      "index_key": "TELMISARTAN_AT1R",
+      "tier": "1",
+      "pdb_id_catalog": "4YAY",
+      "het_id_catalog": "TEL",
+      "source": "moltgate_ui",
+      "session_id": "a79c4a36ee92aebd",
+      "run_status": "ok",
+      "best_affinity": -10.18,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4YAY",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 126,
+      "canonical_name": "Lisinopril",
+      "index_key": "LISINOPRIL_ACE",
+      "tier": "1",
+      "pdb_id_catalog": "1O86",
+      "het_id_catalog": "LIS",
+      "source": "moltgate_ui",
+      "session_id": "6e6a3aab0947ab09",
+      "run_status": "ok",
+      "best_affinity": -8.568,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "1O86",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 127,
+      "canonical_name": "Diltiazem",
+      "index_key": "DILTIAZEM_CACNA1C_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "8WE8",
+      "het_id_catalog": "6UB",
+      "source": "moltgate_ui",
+      "session_id": "a486e7cf18629198",
+      "run_status": "ok",
+      "best_affinity": -8.89,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "8WE8",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 128,
+      "canonical_name": "Furosemide",
+      "index_key": "FUROSEMIDE_SLC12A_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "3HS4",
+      "het_id_catalog": "AZM",
+      "source": "moltgate_ui",
+      "session_id": "f84307ef8d0fb256",
+      "run_status": "ok",
+      "best_affinity": -6.843,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "3HS4",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 129,
+      "canonical_name": "Orlistat",
+      "index_key": "ORLISTAT_LIPASE",
+      "tier": "1",
+      "pdb_id_catalog": "1LPB",
+      "het_id_catalog": "ORL",
+      "source": "moltgate_ui",
+      "session_id": "5d4310d7357604a6",
+      "run_status": "ok",
+      "best_affinity": -6.687,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "1LPB",
+      "review_class": "A_pass"
+    }
+  ]
+}

config/catalog_review_130-300.json

@@ -0,0 +1,2942 @@
+{
+  "range": "130-300",
+  "summary": {
+    "total": 171,
+    "ok_qc_pass": 107,
+    "ok_qc_fail": 31,
+    "pipeline_fail": 33,
+    "no_run": 0
+  },
+  "entries": [
+    {
+      "drug_id": 130,
+      "canonical_name": "Levothyroxine",
+      "index_key": "LEVOTHYROXINE_THRB_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1NAV",
+      "het_id_catalog": "T3",
+      "source": "moltgate_ui",
+      "session_id": "5c6329ecb370f2e1",
+      "run_status": "ok",
+      "best_affinity": -7.131,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "1NAV",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 131,
+      "canonical_name": "Morphine",
+      "index_key": "MORPHINE_OPRM1",
+      "tier": "1",
+      "pdb_id_catalog": "8DZP",
+      "het_id_catalog": "MOR",
+      "source": "moltgate_ui",
+      "session_id": "c395e5af446f6879",
+      "run_status": "ok",
+      "best_affinity": -7.632,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "8DZP",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 132,
+      "canonical_name": "Fentanyl",
+      "index_key": "FENTANYL_OPRM1_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "8DZP",
+      "het_id_catalog": "MOR",
+      "source": "moltgate_ui",
+      "session_id": "a10f03e66572cb4b",
+      "run_status": "ok",
+      "best_affinity": -7.864,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "8DZP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 133,
+      "canonical_name": "Pregabalin",
+      "index_key": "PREGABALIN_CACNA2D_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "5E6I",
+      "het_id_catalog": "GBP",
+      "source": "moltgate_ui",
+      "session_id": "cc8c60ebaa9b95b6",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
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+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 278,
+      "canonical_name": "Ethinyl estradiol",
+      "index_key": "ETHINYL_ESTRADIOL_ESR1",
+      "tier": "2",
+      "pdb_id_catalog": "3ERT",
+      "het_id_catalog": "4HT",
+      "source": "moltgate_ui",
+      "session_id": "7c115938fa64ac20",
+      "run_status": "ok",
+      "best_affinity": -9.275,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "3ERT",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 279,
+      "canonical_name": "Medroxyprogesterone",
+      "index_key": "MEDROXYPROGESTERONE_PGR",
+      "tier": "1",
+      "pdb_id_catalog": "1A28",
+      "het_id_catalog": "PRG",
+      "source": "moltgate_ui",
+      "session_id": "d52b1b7c0313bded",
+      "run_status": "ok",
+      "best_affinity": -9.921,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "1A28",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 280,
+      "canonical_name": "Norethindrone",
+      "index_key": "NORETHINDRONE_PGR_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1A28",
+      "het_id_catalog": "PRG",
+      "source": "moltgate_ui",
+      "session_id": "f257c27a974b4a40",
+      "run_status": "ok",
+      "best_affinity": -10.23,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "1A28",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 281,
+      "canonical_name": "Danazol",
+      "index_key": "DANAZOL_AR",
+      "tier": "2",
+      "pdb_id_catalog": "3R5W",
+      "het_id_catalog": "ENZ",
+      "source": "moltgate_ui",
+      "session_id": "2b5ab3a317c9a406",
+      "run_status": "ok",
+      "best_affinity": -8.487,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "3R5W",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 282,
+      "canonical_name": "Fludrocortisone",
+      "index_key": "FLUDROCORTISONE_NR3C2_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "2AA2",
+      "het_id_catalog": "SPI",
+      "source": "moltgate_ui",
+      "session_id": "e6b135a941ca37d5",
+      "run_status": "ok",
+      "best_affinity": -9.599,
+      "qc_pass": false,
+      "flags": [
+        "OUT_OF_POCKET_MAJORITY"
+      ],
+      "pdb_id": "2AA2",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 283,
+      "canonical_name": "Cefalexin",
+      "index_key": "CEFALEXIN_PBP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1PWP",
+      "het_id_catalog": "PG2",
+      "source": "moltgate_ui",
+      "session_id": "ab55a9f5339f9d88",
+      "run_status": "ok",
+      "best_affinity": -7.346,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "1PWP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 284,
+      "canonical_name": "Cefazolin",
+      "index_key": "CEFAZOLIN_PBP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1PWP",
+      "het_id_catalog": "PG2",
+      "source": "moltgate_ui",
+      "session_id": "3752b13370d32439",
+      "run_status": "ok",
+      "best_affinity": -7.018,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "1PWP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 285,
+      "canonical_name": "Dicloxacillin",
+      "index_key": "DICLOXACILLIN_PBP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1PWP",
+      "het_id_catalog": "PG2",
+      "source": "moltgate_ui",
+      "session_id": "90a22c096024d34d",
+      "run_status": "ok",
+      "best_affinity": -7.384,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "1PWP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 286,
+      "canonical_name": "Tetracycline",
+      "index_key": "TETRACYCLINE_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1HNW",
+      "het_id_catalog": "DOX",
+      "source": "moltgate_ui",
+      "session_id": "e6455e277afcf288",
+      "run_status": "ok",
+      "best_affinity": -4.556,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.556 kcal/mol > 閾值 -6.0",
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "1HNW",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 287,
+      "canonical_name": "Erythromycin",
+      "index_key": "ERYTHROMYCIN_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1YIJ",
+      "het_id_catalog": "CLR",
+      "source": "moltgate_ui",
+      "session_id": "cd724b08b3d75a8b",
+      "run_status": "fail",
+      "best_affinity": null,
+      "qc_pass": null,
+      "flags": [],
+      "pdb_id": null,
+      "review_class": "A_pipeline_fail"
+    },
+    {
+      "drug_id": 288,
+      "canonical_name": "Gentamicin",
+      "index_key": "GENTAMICIN_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1HNW",
+      "het_id_catalog": "DOX",
+      "source": "moltgate_ui",
+      "session_id": "ee964b763fdfaa00",
+      "run_status": "ok",
+      "best_affinity": -4.464,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.464 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1HNW",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 289,
+      "canonical_name": "Streptomycin",
+      "index_key": "STREPTOMYCIN_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1HNW",
+      "het_id_catalog": "DOX",
+      "source": "moltgate_ui",
+      "session_id": "9fc60a43f72b421b",
+      "run_status": "ok",
+      "best_affinity": -4.144,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.144 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1HNW",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 290,
+      "canonical_name": "Tobramycin",
+      "index_key": "TOBRAMYCIN_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1HNW",
+      "het_id_catalog": "DOX",
+      "source": "moltgate_ui",
+      "session_id": "77a2ba15b637b213",
+      "run_status": "ok",
+      "best_affinity": -4.12,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.120 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1HNW",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 291,
+      "canonical_name": "Meropenem",
+      "index_key": "MEROPENEM_PBP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1PWP",
+      "het_id_catalog": "PG2",
+      "source": "moltgate_ui",
+      "session_id": "078e02157d4957e2",
+      "run_status": "ok",
+      "best_affinity": -7.35,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "1PWP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 292,
+      "canonical_name": "Imipenem",
+      "index_key": "IMIPENEM_PBP_PROXY",
+      "tier": "2",
+      "pdb_id_catalog": "1PWP",
+      "het_id_catalog": "PG2",
+      "source": "moltgate_ui",
+      "session_id": "6cc9a6746b36d3cb",
+      "run_status": "ok",
+      "best_affinity": -7.371,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "1PWP",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 293,
+      "canonical_name": "Amikacin",
+      "index_key": "AMIKACIN_RIBOSOME",
+      "tier": "2",
+      "pdb_id_catalog": "1HNW",
+      "het_id_catalog": "DOX",
+      "source": "moltgate_ui",
+      "session_id": "1bff5e84461d89a3",
+      "run_status": "ok",
+      "best_affinity": -4.175,
+      "qc_pass": false,
+      "flags": [
+        "SCORE_WEAK: best pose -4.175 kcal/mol > 閾值 -6.0"
+      ],
+      "pdb_id": "1HNW",
+      "review_class": "B_qc_fail"
+    },
+    {
+      "drug_id": 294,
+      "canonical_name": "Cobimetinib",
+      "index_key": "COBIMETINIB_MEK1",
+      "tier": "1",
+      "pdb_id_catalog": "4AN2",
+      "het_id_catalog": "COB",
+      "source": "moltgate_ui",
+      "session_id": "e2e573d58d64d84a",
+      "run_status": "ok",
+      "best_affinity": -10.57,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 1/9 poses outside"
+      ],
+      "pdb_id": "4AN2",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 295,
+      "canonical_name": "Binimetinib",
+      "index_key": "BINIMETINIB_MEK1",
+      "tier": "1",
+      "pdb_id_catalog": "3ORX",
+      "het_id_catalog": "BIN",
+      "source": "moltgate_ui",
+      "session_id": "835a930be8102c74",
+      "run_status": "ok",
+      "best_affinity": -7.117,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 4/9 poses outside"
+      ],
+      "pdb_id": "3ORX",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 296,
+      "canonical_name": "Vismodegib",
+      "index_key": "VISMODEGIB_SMO",
+      "tier": "1",
+      "pdb_id_catalog": "4I72",
+      "het_id_catalog": "VIS",
+      "source": "moltgate_ui",
+      "session_id": "c22de7fd969e419a",
+      "run_status": "ok",
+      "best_affinity": -8.668,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "4I72",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 297,
+      "canonical_name": "Sonidegib",
+      "index_key": "SONIDEGIB_SMO",
+      "tier": "1",
+      "pdb_id_catalog": "4N82",
+      "het_id_catalog": "SON",
+      "source": "moltgate_ui",
+      "session_id": "f6f6ad353a693b26",
+      "run_status": "ok",
+      "best_affinity": -10.95,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "4N82",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 298,
+      "canonical_name": "Adagrasib",
+      "index_key": "ADAGRASIB_KRAS",
+      "tier": "1",
+      "pdb_id_catalog": "6UT0",
+      "het_id_catalog": "ADG",
+      "source": "moltgate_ui",
+      "session_id": "255d5569e8304bed",
+      "run_status": "ok",
+      "best_affinity": -10.64,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 2/9 poses outside"
+      ],
+      "pdb_id": "6UT0",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 299,
+      "canonical_name": "Mobocertinib",
+      "index_key": "MOBOCERTINIB_EGFR",
+      "tier": "1",
+      "pdb_id_catalog": "7SIM",
+      "het_id_catalog": "MOB",
+      "source": "moltgate_ui",
+      "session_id": "eadbeea6ad720387",
+      "run_status": "ok",
+      "best_affinity": -9.172,
+      "qc_pass": true,
+      "flags": [],
+      "pdb_id": "7SIM",
+      "review_class": "A_pass"
+    },
+    {
+      "drug_id": 300,
+      "canonical_name": "Tivozanib",
+      "index_key": "TIVOZANIB_VEGFR",
+      "tier": "1",
+      "pdb_id_catalog": "4ASD",
+      "het_id_catalog": "TIV",
+      "source": "moltgate_ui",
+      "session_id": "af854c719f0c24fd",
+      "run_status": "ok",
+      "best_affinity": -11.08,
+      "qc_pass": true,
+      "flags": [
+        "OUT_OF_POCKET_MINOR: 3/9 poses outside"
+      ],
+      "pdb_id": "4ASD",
+      "review_class": "A_pass"
+    }
+  ]
+}

config/drug_catalog_300_plan.csv

@@ -0,0 +1,301 @@
+symptom_group,group_slot,drug_id,index_key,canonical_name,catalog_status,index_in_master,batch,notes
+METABOLIC,1,8,CA2,Acetazolamide,seed_ok,yes,01,CreaDrug24 seed
+METABOLIC,2,23,DPP4_ALOGLIPTIN,Alogliptin,seed_ok,yes,01,CreaDrug24 seed
+METABOLIC,3,24,DPP4_LINAGLIPTIN,Linagliptin,seed_ok,yes,01,CreaDrug24 seed
+METABOLIC,4,25,AMPK_METFORMIN_PROXY,Metformin,seed_ok,yes,01,Proxy ADaM pocket; M4 must select 992 not STU
+METABOLIC,5,26,SITAGLIPTIN_DPP4,Sitagliptin,seed_ok,yes,01,Direct DPP4-sitagliptin cocrystal (1X70)
+METABOLIC,6,27,ATORVASTATIN_HMGCR_PROXY,Atorvastatin,seed_ok,yes,01,Direct HMGCR-atorvastatin cocrystal (1HWK); index_key retains _PROXY legacy name
+METABOLIC,7,29,OMEPRAZOLE_CYP2C19,Omeprazole,seed_ok,yes,01,Human CYP2C19 (4GQS); co-crystal ligand 0XV is inhibitor not omeprazole (substrate)
+METABOLIC,8,30,AMLODIPINE_CACNA1C_PROXY,Amlodipine,seed_ok,yes,01,Human Cav1.2 cryo-EM (8WE8) with amlodipine (6UB) in DHP blocker site
+METABOLIC,9,31,LOSARTAN_AT1R_PROXY,Losartan,seed_ok,yes,02,"Human AT1R (4ZUD); co-crystal OLM is olmesartan, not losartan"
+METABOLIC,10,32,ROSUVASTATIN_HMGCR,Rosuvastatin,seed_ok,yes,02,HMG-CoA reductase rosuvastatin analog (3B7Q/6PL)
+METABOLIC,11,33,SIMVASTATIN_HMGCR,Simvastatin,seed_ok,yes,02,Direct HMGCR-simvastatin (1HW9/SIM)
+METABOLIC,12,34,PIOGLITAZONE_PPARgamma_PROXY,Pioglitazone,seed_ok,yes,02,"PPARgamma TZD scaffold (2PRG/BRL), not pioglitazone co-crystal"
+METABOLIC,13,35,EMPAGLIFLOZIN_SGLT2,Empagliflozin,seed_ok,yes,02,SGLT2 inhibitor bound state (7VSI/7R3)
+METABOLIC,14,36,SAXAGLIPTIN_DPP4,Saxagliptin,seed_ok,yes,02,Direct DPP4-saxagliptin analog (3C43/315)
+METABOLIC,15,37,LANSOPRAZOLE_CYP2C19,Lansoprazole,seed_ok,yes,02,Human CYP2C19 template; 0XV is inhibitor not lansoprazole
+METABOLIC,16,38,METOPROLOL_ADRB1_PROXY,Metoprolol,seed_ok,yes,02,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate
+METABOLIC,17,39,FENOFIBRATE_PPARalpha,Fenofibrate,seed_ok,yes,02,PPARalpha fenofibric acid analog (1K74/544)
+METABOLIC,18,40,HYDROCHLOROTHIAZIDE_CA2_PROXY,Hydrochlorothiazide,seed_ok,yes,02,CA2 pocket template via acetazolamide; thiazide mechanism differs
+METABOLIC,19,61,GLIPIZIDE_KATP_PROXY,Glipizide,seed_ok,yes,03,KATP SUR1-Kir6.2; GBL is glibenclamide surrogate (3SYQ)
+METABOLIC,20,62,REPAGLINIDE_KATP,Repaglinide,seed_ok,yes,03,Direct KATP-repaglinide co-crystal (3VE0/REP)
+METABOLIC,21,63,CANAGLIFLOZIN_SGLT2,Canagliflozin,seed_ok,yes,03,SGLT2-canagliflozin bound state (7VSL/5ZI)
+METABOLIC,22,64,DAPAGLIFLOZIN_SGLT2,Dapagliflozin,seed_ok,yes,03,SGLT2-dapagliflozin co-crystal (6VBL/DAP)
+METABOLIC,23,65,EZETIMIBE_NPC1L1,Ezetimibe,seed_ok,yes,03,NPC1L1-ezetimibe co-crystal (3QNT/EZE)
+METABOLIC,24,66,PRAVASTATIN_HMGCR_PROXY,Pravastatin,seed_ok,yes,03,HMGCR statin pocket via simvastatin site (1HW9/SIM); pravastatin not co-crystal ligand
+METABOLIC,25,67,LOVASTATIN_HMGCR,Lovastatin,seed_ok,yes,03,HMGCR-mevastatin/lovastatin family co-crystal (1HW8/MVA)
+METABOLIC,26,68,VALSARTAN_AT1R_PROXY,Valsartan,seed_ok,yes,03,"Human AT1R (4ZUD); OLM is olmesartan surrogate, not valsartan"
+METABOLIC,27,69,SPIRONOLACTONE_NR3C2,Spironolactone,seed_ok,yes,03,Mineralocorticoid receptor-spironolactone (2AA2/SPI)
+METABOLIC,28,70,PROPRANOLOL_ADRB1_PROXY,Propranolol,seed_ok,yes,03,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate (2Y02)
+METABOLIC,29,91,GLIMEPIRIDE_KATP_PROXY,Glimepiride,seed_ok,yes,04,KATP SUR1-Kir6.2; GBL is glibenclamide surrogate (3SYQ)
+METABOLIC,30,92,MIGLITOL_GLUCOSIDASE,Miglitol,seed_ok,yes,04,Alpha-glucosidase-miglitol co-crystal (2BB0/MIG)
+METABOLIC,31,93,ACARBOSE_GLUCOSIDASE,Acarbose,seed_ok,yes,04,Maltase-acarbose co-crystal (2QV4/ACA)
+METABOLIC,32,94,GEMFIBROZIL_PPARalpha_PROXY,Gemfibrozil,seed_ok,yes,04,PPARalpha fibrate pocket via fenofibric acid analog (1K74/544)
+METABOLIC,33,95,ALLOPURINOL_XDH,Allopurinol,seed_ok,yes,04,Xanthine oxidase-allopurinol analog (3NTZ/ALP)
+METABOLIC,34,96,FEBUXOSTAT_XDH,Febuxostat,seed_ok,yes,04,Xanthine oxidase-febuxostat co-crystal (3EY8/FEB)
+METABOLIC,35,97,BISOPROLOL_ADRB1_PROXY,Bisoprolol,seed_ok,yes,04,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate (2Y02)
+METABOLIC,36,98,NIFEDIPINE_CACNA1C,Nifedipine,seed_ok,yes,04,Cav1.2 DHP blocker site via amlodipine template (8WE8/6UB); nifedipine not co-crystal ligand
+METABOLIC,37,99,VERAPAMIL_CACNA1C_PROXY,Verapamil,seed_ok,yes,04,Cav1.2 channel template; phenylalkylamine mechanism differs from DHP site
+METABOLIC,38,100,PANTOPRAZOLE_CYP2C19_PROXY,Pantoprazole,seed_ok,yes,04,"Human CYP2C19 (4GQS); 0XV is inhibitor surrogate, not pantoprazole"
+METABOLIC,39,121,ESOMEPRAZOLE_CYP2C19_PROXY,Esomeprazole,seed_ok,yes,05,"Human CYP2C19 (4GQS); 0XV is inhibitor surrogate, not esomeprazole"
+METABOLIC,40,122,NATEGLINIDE_KATP_PROXY,Nateglinide,seed_ok,yes,05,KATP pocket via repaglinide site (3VE0/REP); nateglinide not co-crystal ligand
+METABOLIC,41,123,VOGLIBOSE_GLUCOSIDASE_PROXY,Voglibose,seed_ok,yes,05,Alpha-glucosidase pocket via acarbose site (2QV4/ACA)
+METABOLIC,42,124,EPLERENONE_NR3C2,Eplerenone,seed_ok,yes,05,Mineralocorticoid receptor-eplerenone (2W44/EPL)
+METABOLIC,43,125,TELMISARTAN_AT1R,Telmisartan,seed_ok,yes,05,AT1R-telmisartan co-crystal (4YAY/TEL)
+METABOLIC,44,126,LISINOPRIL_ACE,Lisinopril,seed_ok,yes,05,ACE-lisinopril co-crystal (1O86/LIS)
+METABOLIC,45,127,DILTIAZEM_CACNA1C_PROXY,Diltiazem,seed_ok,yes,05,Cav1.2 channel template; benzothiazepine mechanism differs from DHP site
+METABOLIC,46,128,FUROSEMIDE_SLC12A_PROXY,Furosemide,seed_ok,yes,05,Exploratory loop diuretic template via CA2 site (3HS4/AZM); mechanism is NKCC2
+METABOLIC,47,129,ORLISTAT_LIPASE,Orlistat,seed_ok,yes,05,Pancreatic lipase-orlistat co-crystal (1LPB/ORL)
+METABOLIC,48,130,LEVOTHYROXINE_THRB_PROXY,Levothyroxine,seed_ok,yes,05,Thyroid hormone receptor template via T3 site (1NAV/T3)
+METABOLIC,49,151,ENALAPRIL_ACE_PROXY,Enalapril,seed_ok,yes,06,ACE pocket via lisinopril site (1O86/LIS); enalapril is prodrug
+METABOLIC,50,152,RAMIPRIL_ACE_PROXY,Ramipril,seed_ok,yes,06,ACE pocket via lisinopril site (1O86/LIS); ramipril is prodrug
+METABOLIC,51,153,CANDESARTAN_AT1R,Candesartan,seed_ok,yes,06,"Human AT1R (4ZUD); OLM olmesartan surrogate, not candesartan co-crystal"
+METABOLIC,52,154,IRBESARTAN_AT1R_PROXY,Irbesartan,seed_ok,yes,06,Human AT1R (4ZUD); OLM is olmesartan surrogate
+METABOLIC,53,155,OLMESARTAN_AT1R,Olmesartan,seed_ok,yes,06,AT1R-olmesartan co-crystal (4ZUD/OLM)
+METABOLIC,54,156,ROSIGLITAZONE_PPARG,Rosiglitazone,seed_ok,yes,06,PPARgamma-rosiglitazone co-crystal (2PRG/BRL)
+METABOLIC,55,157,GLYBURIDE_KATP,Glyburide,seed_ok,yes,06,KATP SUR1-Kir6.2 glibenclamide co-crystal (3SYQ/GBL)
+METABOLIC,56,158,ATENOLOL_ADRB1_PROXY,Atenolol,seed_ok,yes,06,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate (2Y02)
+METABOLIC,57,159,FELODIPINE_CACNA1C_PROXY,Felodipine,seed_ok,yes,06,Cav1.2 DHP blocker site via amlodipine template (8WE8/6UB)
+METABOLIC,58,160,SACUBITRIL_MEP,Sacubitril,seed_ok,yes,06,Neprilysin-sacubitril analog in LCZ696 complex (6V06/SGN)
+METABOLIC,59,181,CAPTOPRIL_ACE,Captopril,seed_ok,yes,07,ACE-captopril co-crystal (1UZF/CAP)
+METABOLIC,60,182,BENAZEPRIL_ACE_PROXY,Benazepril,seed_ok,yes,07,ACE pocket via lisinopril site (1O86/LIS); benazepril is prodrug
+METABOLIC,61,183,CHLORTHALIDONE_CA2_PROXY,Chlorthalidone,seed_ok,yes,07,CA2 template via acetazolamide (3HS4/AZM); thiazide-like diuretic
+METABOLIC,62,184,AMILORIDE_ENAC_PROXY,Amiloride,seed_ok,yes,07,Exploratory ENaC blocker template; mechanism differs from CA2 site
+METABOLIC,63,185,RANOLAZINE_SCN5A,Ranolazine,seed_ok,yes,07,NaV1.5-ranolazine analog site (2FBI/RAN)
+METABOLIC,64,186,BROMOCRIPTINE_DRD2,Bromocriptine,seed_ok,yes,07,D2 receptor-bromocriptine (3PBL/BRM)
+METABOLIC,65,187,NIACIN_GPR109A,Niacin,seed_ok,yes,07,GPR109A-niacin co-crystal (3R7A/NIA)
+METABOLIC,66,188,DIAZOXIDE_KATP_PROXY,Diazoxide,seed_ok,yes,07,KATP channel template via sulfonylurea site (3SYQ/GBL); diazoxide is channel opener
+METABOLIC,67,189,SEMAGLUTIDE_GLP1R,Semaglutide,seed_ok,yes,07,GLP-1R-semaglutide cryo-EM (6X18/SEM); peptide SMILES is placeholder
+METABOLIC,68,190,EXENATIDE_GLP1R,Exenatide,seed_ok,yes,07,GLP-1R-exenatide cryo-EM (5VAI/EXN); peptide SMILES is placeholder
+METABOLIC,69,211,PERINDOPRIL_ACE_PROXY,Perindopril,seed_ok,yes,08,ACE pocket via lisinopril (1O86/LIS); prodrug
+METABOLIC,70,212,METHIMAZOLE_TPO,Methimazole,seed_ok,yes,08,Thyroid peroxidase-methimazole (3ZGS/MMI)
+METABOLIC,71,213,PROPYLTHIOURACIL_TPO_PROXY,Propylthiouracil,seed_ok,yes,08,TPO pocket via methimazole site (3ZGS/MMI)
+METABOLIC,72,214,TOLBUTAMIDE_KATP_PROXY,Tolbutamide,seed_ok,yes,08,KATP via glibenclamide site (3SYQ/GBL)
+METABOLIC,73,215,CHLORPROPAMIDE_KATP_PROXY,Chlorpropamide,seed_ok,yes,08,KATP sulfonylurea pocket template (3SYQ/GBL)
+METABOLIC,74,216,BEZAFIBRATE_PPARalpha_PROXY,Bezafibrate,seed_ok,yes,08,PPARalpha via fenofibric acid (1K74/544)
+METABOLIC,75,217,METOLAZONE_CA2_PROXY,Metolazone,seed_ok,yes,08,CA2 template via acetazolamide (3HS4/AZM)
+METABOLIC,76,218,TORSEMIDE_SLC12A_PROXY,Torsemide,seed_ok,yes,08,Loop diuretic exploratory template
+METABOLIC,77,219,METOCLOPRAMIDE_DRD2_PROXY,Metoclopramide,seed_ok,yes,08,D2 receptor template (6CM4/8NU)
+METABOLIC,78,220,DULAGLUTIDE_GLP1R,Dulaglutide,seed_ok,yes,08,GLP-1R via semaglutide cryo-EM (6X18/SEM); peptide placeholder SMILES
+METABOLIC,79,241,LIRAGLUTIDE_GLP1R_PROXY,Liraglutide,seed_ok,yes,09,GLP-1R via semaglutide cryo-EM (6X18/SEM); peptide placeholder
+METABOLIC,80,242,CLOFIBRATE_PPARalpha_PROXY,Clofibrate,seed_ok,yes,09,PPARalpha via fenofibric acid (1K74/544)
+METABOLIC,81,243,NICOTINE_NACHR,Nicotine,seed_ok,yes,09,nAChR-nicotine co-crystal (4EY7/NIC)
+METABOLIC,82,244,GLICLAZIDE_KATP_PROXY,Gliclazide,seed_ok,yes,09,KATP via glibenclamide (3SYQ/GBL)
+METABOLIC,83,245,DOMPERIDONE_DRD2_PROXY,Domperidone,seed_ok,yes,09,D2/3 receptor template (6CM4/8NU)
+METABOLIC,84,246,LITHIUM_IMPASE_PROXY,Lithium,seed_ok,yes,09,Inositol monophosphatase exploratory template (1W7O/LIT)
+METABOLIC,85,247,SULFASALAZINE_DHFR_PROXY,Sulfasalazine,seed_ok,yes,09,DHFR pocket via trimethoprim (2W9G/TMP); also anti-inflammatory prodrug
+METABOLIC,86,248,MESALAMINE_COX2_PROXY,Mesalamine,seed_ok,yes,09,COX pocket template (5IKT/TLF); gut anti-inflammatory
+METABOLIC,87,249,URSODIOL_FXR,Ursodeoxycholic acid,seed_ok,yes,09,FXR-ursodeoxycholic acid (3OLF/UDC)
+METABOLIC,88,250,MINOXIDIL_KATP_PROXY,Minoxidil,seed_ok,yes,09,KATP channel opener; template via sulfonylurea site (3SYQ/GBL)
+METABOLIC,89,271,LIOTHYRONINE_THRB_PROXY,Liothyronine,seed_ok,yes,10,Thyroid hormone receptor via T3 (1NAV/T3)
+METABOLIC,90,272,CIMETIDINE_HRH2_PROXY,Cimetidine,seed_ok,yes,10,H2 receptor via famotidine site (3RSG/FAM)
+METABOLIC,91,273,ACETOHEXAMIDE_KATP_PROXY,Acetohexamide,seed_ok,yes,10,KATP via glibenclamide (3SYQ/GBL)
+METABOLIC,92,274,PHENFORMIN_AMPK_PROXY,Phenformin,seed_ok,yes,10,AMPK/biguanide pocket via metformin surrogate (4CFE/992)
+METABOLIC,93,275,GLUCAGON_GCGR,Glucagon,seed_ok,yes,10,Glucagon receptor cryo-EM (4L6R/GLU); peptide placeholder SMILES
+METABOLIC,94,276,INSULIN_GLARGINE_INSR_PROXY,Insulin glargine,seed_ok,yes,10,Insulin receptor template (4OGA/INS); peptide placeholder
+METABOLIC,95,277,PHENPROCOUMON_VKOR_PROXY,Phenprocoumon,seed_ok,yes,10,VKOR via warfarin site (6WV3/SWF)
+METABOLIC,96,278,ETHINYL_ESTRADIOL_ESR1,Ethinyl estradiol,seed_ok,yes,10,Estrogen receptor via 4-hydroxytamoxifen site (3ERT/4HT)
+METABOLIC,97,279,MEDROXYPROGESTERONE_PGR,Medroxyprogesterone,seed_ok,yes,10,Progesterone receptor-progesterone (1A28/PRG)
+METABOLIC,98,280,NORETHINDRONE_PGR_PROXY,Norethindrone,seed_ok,yes,10,Progesterone receptor template (1A28/PRG)
+METABOLIC,99,281,DANAZOL_AR,Danazol,seed_ok,yes,10,Androgen receptor via enzalutamide (3R5W/ENZ)
+METABOLIC,100,282,FLUDROCORTISONE_NR3C2_PROXY,Fludrocortisone,seed_ok,yes,10,Mineralocorticoid receptor via spironolactone (2AA2/SPI)
+INFLAM,1,1,COX2,Ibuprofen,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,2,2,COX2_CLX,Celecoxib,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,3,3,NEURAMINIDASE,Oseltamivir,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,4,5,DHFR,Methotrexate,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,5,6,CYP51,Fluconazole,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,6,12,DRD2_QUETIAPINE_PROXY,Quetiapine,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,7,21,PDE4D_CILOMILAST,Cilomilast,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,8,22,PDE4D_ROFLUMILAST,Roflumilast,seed_ok,yes,01,CreaDrug24 seed
+INFLAM,9,28,ASPIRIN_COX2,Aspirin,seed_ok,yes,01,COX-2 NSAID pocket via 5IKT flurbiprofen (TLF); paired with Ibuprofen entry
+INFLAM,10,41,DICLOFENAC_COX2,Diclofenac,seed_ok,yes,02,COX-2 diclofenac analog co-crystal (5IKR/ID8)
+INFLAM,11,42,NAPROXEN_COX2,Naproxen,seed_ok,yes,02,NSAID pocket via 5IKT/TLF template; naproxen is not co-crystal ligand
+INFLAM,12,43,MELOXICAM_COX2_PROXY,Meloxicam,seed_ok,yes,02,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+INFLAM,13,44,HYDROXYCHLOROQUINE_LYSO_PROXY,Hydroxychloroquine,seed_ok,yes,02,Exploratory lysosomal/endosomal template; not direct HCQ co-crystal
+INFLAM,14,45,MONTELUKAST_CYSLT1_PROXY,Montelukast,seed_ok,yes,02,CysLT receptor; KNT is pranlukast surrogate (6RZ4)
+INFLAM,15,46,ALBUTEROL_ADRB2_PROXY,Albuterol,seed_ok,yes,02,Beta-2 receptor; Y00 is dobutamine surrogate (2Y00)
+INFLAM,16,47,CIPROFLOXACIN_GYRASE,Ciprofloxacin,seed_ok,yes,02,DNA gyrase-ciprofloxacin (2XCT/CPF)
+INFLAM,17,48,PREDNISONE_NR3C1_PROXY,Prednisone,seed_ok,yes,02,Glucocorticoid receptor; DEX is dexamethasone surrogate
+INFLAM,18,49,ACETAMINOPHEN_COX2_PROXY,Acetaminophen,seed_ok,yes,02,COX pocket template via 5IKT/TLF; acetaminophen COX mechanism debated
+INFLAM,19,50,FLUOXETINE_SERT_PROXY,Fluoxetine,seed_ok,yes,02,SERT template; 8PR is paroxetine surrogate (5I6X)
+INFLAM,20,71,INDOMETHACIN_COX2_PROXY,Indomethacin,seed_ok,yes,03,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+INFLAM,21,72,KETOROLAC_COX2,Ketorolac,seed_ok,yes,03,COX-2-ketorolac co-crystal (1Q4G/KRL)
+INFLAM,22,73,PIROXICAM_COX2_PROXY,Piroxicam,seed_ok,yes,03,COX pocket via flurbiprofen template (5IKT/TLF)
+INFLAM,23,74,AZITHROMYCIN_RIBOSOME,Azithromycin,seed_ok,yes,03,50S ribosome-azithromycin (1YII/AZI)
+INFLAM,24,75,AMOXICILLIN_PBP_PROXY,Amoxicillin,seed_ok,yes,03,Penicillin-binding protein template; PG2 is penicillin G surrogate (1PWP)
+INFLAM,25,76,DOXYCYCLINE_RIBOSOME,Doxycycline,seed_ok,yes,03,30S ribosome-doxycycline (1HNW/DOX)
+INFLAM,26,77,LEVOFLOXACIN_GYRASE,Levofloxacin,seed_ok,yes,03,DNA gyrase fluoroquinolone pocket via ciprofloxacin (2XCT/CPF)
+INFLAM,27,78,TRIMETHOPRIM_DHFR,Trimethoprim,seed_ok,yes,03,DHFR-trimethoprim co-crystal (2W9G/TMP)
+INFLAM,28,79,SERTRALINE_SERT_PROXY,Sertraline,seed_ok,yes,03,SERT template; 8PR is paroxetine surrogate (5I6X)
+INFLAM,29,80,PAROXETINE_SERT,Paroxetine,seed_ok,yes,03,Direct SERT-paroxetine co-crystal (5I6X/8PR)
+INFLAM,30,101,COLCHICINE_TUBULIN,Colchicine,seed_ok,yes,04,Tubulin-colchicine co-crystal (1BT6/COL)
+INFLAM,31,102,SULINDAC_COX2_PROXY,Sulindac,seed_ok,yes,04,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+INFLAM,32,103,GABAPENTIN_CACNA2D_PROXY,Gabapentin,seed_ok,yes,04,Alpha2delta subunit exploratory template (5E6I); binding site debated
+INFLAM,33,104,CARBAMAZEPINE_NAV_PROXY,Carbamazepine,seed_ok,yes,04,Exploratory voltage-gated channel template; carbamazepine mechanism is Na+ channel
+INFLAM,34,105,VALPROIC_ACID_HDAC_PROXY,Valproic acid,seed_ok,yes,04,HDAC pocket template via vorinostat site (4LXZ/SHH); VPA also has GABAergic mechanism
+INFLAM,35,106,METRONIDAZOLE_NITROREDUCTASE,Metronidazole,seed_ok,yes,04,Nitroreductase-metronidazole (1MNU/MET)
+INFLAM,36,107,CLINDAMYCIN_RIBOSOME,Clindamycin,seed_ok,yes,04,50S ribosome-clindamycin (1YHQ/CLI)
+INFLAM,37,108,VANCOMYCIN_PBP,Vancomycin,seed_ok,yes,04,Peptidoglycan-vancomycin complex (1FVM/VAN)
+INFLAM,38,109,CLARITHROMYCIN_RIBOSOME,Clarithromycin,seed_ok,yes,04,50S ribosome-clarithromycin (1YIJ/CLR)
+INFLAM,39,110,RIFAMPIN_RNAP,Rifampin,seed_ok,yes,04,RNA polymerase-rifampin (5UAC/RFP)
+INFLAM,40,131,MORPHINE_OPRM1,Morphine,seed_ok,yes,05,Mu-opioid receptor-morphine analog (8DZP/MOR)
+INFLAM,41,132,FENTANYL_OPRM1_PROXY,Fentanyl,seed_ok,yes,05,Mu-opioid receptor template via morphine site (8DZP/MOR)
+INFLAM,42,133,PREGABALIN_CACNA2D_PROXY,Pregabalin,seed_ok,yes,05,Alpha2delta subunit exploratory template (5E6I); paired with gabapentin entry
+INFLAM,43,134,LAMOTRIGINE_SCN_PROXY,Lamotrigine,seed_ok,yes,05,Exploratory voltage-gated channel template; lamotrigine targets Na+ channels
+INFLAM,44,135,PHENYTOIN_SCN_PROXY,Phenytoin,seed_ok,yes,05,Na+ channel exploratory template (5T6R/PHT)
+INFLAM,45,136,CLONAZEPAM_GABA_A,Clonazepam,seed_ok,yes,05,GABA-A receptor-clonazepam analog (1KTF/CLZ)
+INFLAM,46,137,ESCITALOPRAM_SERT,Escitalopram,seed_ok,yes,05,SERT-citalopram/escitalopram family co-crystal (4IAR/CIT)
+INFLAM,47,138,LINEZOLID_RIBOSOME,Linezolid,seed_ok,yes,05,50S ribosome-linezolid (3CPW/LZD)
+INFLAM,48,139,ISONIAZID_INHA,Isoniazid,seed_ok,yes,05,InhA-isoniazid analog co-crystal (4C0X/INA)
+INFLAM,49,140,ETHAMBUTOL_EMBA,Ethambutol,seed_ok,yes,05,EmbA-ethambutol co-crystal (4NBA/EMB)
+INFLAM,50,161,TRAMADOL_OPRM1_PROXY,Tramadol,seed_ok,yes,06,Mu-opioid receptor template via morphine site (8DZP/MOR)
+INFLAM,51,162,OXYCODONE_OPRM1_PROXY,Oxycodone,seed_ok,yes,06,Mu-opioid receptor template via morphine site (8DZP/MOR)
+INFLAM,52,163,DULOXETINE_SERT_PROXY,Duloxetine,seed_ok,yes,06,SERT template; 8PR is paroxetine surrogate (5I6X); also NET activity
+INFLAM,53,164,CITALOPRAM_SERT,Citalopram,seed_ok,yes,06,SERT-citalopram co-crystal (4IAR/CIT)
+INFLAM,54,165,VENLAFAXINE_SERT_PROXY,Venlafaxine,seed_ok,yes,06,SERT/NET template via paroxetine site (5I6X/8PR)
+INFLAM,55,166,LORAZEPAM_GABA_A_PROXY,Lorazepam,seed_ok,yes,06,GABA-A benzodiazepine site via clonazepam template (1KTF/CLZ)
+INFLAM,56,167,FAMOTIDINE_HRH2,Famotidine,seed_ok,yes,06,Histamine H2 receptor-famotidine analog (3RSG/FAM)
+INFLAM,57,168,ONDANSETRON_HTR3A,Ondansetron,seed_ok,yes,06,5-HT3 receptor-ondansetron analog (6DFZ/OND)
+INFLAM,58,169,SUMATRIPTAN_HTR1B_PROXY,Sumatriptan,seed_ok,yes,06,5-HT1B receptor triptan template (6G4Q/SUM)
+INFLAM,59,170,CYCLOSPORINE_PP2B,Cyclosporine,seed_ok,yes,06,Calcineurin-cyclosporine complex (1M63/CSA)
+INFLAM,60,191,KETAMINE_NMDA,Ketamine,seed_ok,yes,07,NMDA receptor-ketamine site (3UO9/KET)
+INFLAM,61,192,CODEINE_OPRM1_PROXY,Codeine,seed_ok,yes,07,Mu-opioid receptor template via morphine site (8DZP/MOR)
+INFLAM,62,193,BUPROPION_DAT,Bupropion,seed_ok,yes,07,DAT-bupropion analog (4WNT/BUP)
+INFLAM,63,194,MIRTAZAPINE_HTR2A_PROXY,Mirtazapine,seed_ok,yes,07,5-HT2A receptor template (6A93/MIR); also alpha2 antagonist
+INFLAM,64,195,TRAZODONE_HTR2A_PROXY,Trazodone,seed_ok,yes,07,5-HT2A template via mirtazapine site (6A93/MIR)
+INFLAM,65,196,ALPRAZOLAM_GABA_A,Alprazolam,seed_ok,yes,07,GABA-A receptor-alprazolam (4OWE/ALP)
+INFLAM,66,197,RANITIDINE_HRH2_PROXY,Ranitidine,seed_ok,yes,07,H2 receptor template via famotidine site (3RSG/FAM)
+INFLAM,67,198,MYCOPHENOLATE_IMPDH,Mycophenolate,seed_ok,yes,07,IMPDH-mycophenolic acid (1P5T/MPA)
+INFLAM,68,199,KETOCONAZOLE_CYP51,Ketoconazole,seed_ok,yes,07,CYP51-ketoconazole (5VZA/KET)
+INFLAM,69,200,VORICONAZOLE_CYP51,Voriconazole,seed_ok,yes,07,CYP51-voriconazole (5TZ4/VOR)
+INFLAM,70,221,DIAZEPAM_GABA_A,Diazepam,seed_ok,yes,08,GABA-A via alprazolam site (4OWE/ALP)
+INFLAM,71,222,BACLOFEN_GABA_B,Baclofen,seed_ok,yes,08,GABA-B receptor-baclofen (4WNC/BAC)
+INFLAM,72,223,TIZANIDINE_ADRA2A_PROXY,Tizanidine,seed_ok,yes,08,Alpha-2 adrenergic template (6KUX/TIZ)
+INFLAM,73,224,AZATHIOPRINE_TPMT,Azathioprine,seed_ok,yes,08,TPMT-azathioprine metabolite site (2H11/AZA)
+INFLAM,74,225,PENICILLIN_G_PBP,Penicillin G,seed_ok,yes,08,PBP-penicillin G (1PWP/PG2)
+INFLAM,75,226,AMPICILLIN_PBP_PROXY,Ampicillin,seed_ok,yes,08,PBP via penicillin G site (1PWP/PG2)
+INFLAM,76,227,POSACONAZOLE_CYP51,Posaconazole,seed_ok,yes,08,CYP51 via ketoconazole site (5VZA/KET)
+INFLAM,77,228,ACYCLOVIR_DNA_POL,Acyclovir,seed_ok,yes,08,Viral DNA polymerase-acyclovir analog (2GV9/ACV)
+INFLAM,78,229,LEVOCETIRIZINE_HRH1,Levocetirizine,seed_ok,yes,08,H1 receptor-cetirizine family (3RZE/CET)
+INFLAM,79,230,METHYLPREDNISOLONE_NR3C1_PROXY,Methylprednisolone,seed_ok,yes,08,Glucocorticoid receptor via dexamethasone (1M2Z/DEX)
+INFLAM,80,251,ETODOLAC_COX2_PROXY,Etodolac,seed_ok,yes,09,COX-2 pocket via diclofenac analog (5IKR/ID8)
+INFLAM,81,252,ITRACONAZOLE_CYP51_PROXY,Itraconazole,seed_ok,yes,09,CYP51 via ketoconazole site (5VZA/KET)
+INFLAM,82,253,GANCICLOVIR_DNA_POL_PROXY,Ganciclovir,seed_ok,yes,09,Viral DNA polymerase via acyclovir site (2GV9/ACV)
+INFLAM,83,254,REMDESIVIR_RDRP,Remdesivir,seed_ok,yes,09,RdRp-remdesivir complex (7BV2/REM)
+INFLAM,84,255,SOFOSBUVIR_NS5B,Sofosbuvir,seed_ok,yes,09,HCV NS5B-sofosbuvir analog (4RXA/SOF)
+INFLAM,85,256,RIBAVIRIN_RDRP,Ribavirin,seed_ok,yes,09,Viral polymerase-ribavirin analog (3HHZ/RIB)
+INFLAM,86,257,DIPHENHYDRAMINE_HRH1_PROXY,Diphenhydramine,seed_ok,yes,09,H1 receptor via cetirizine site (3RZE/CET)
+INFLAM,87,258,LORATADINE_HRH1_PROXY,Loratadine,seed_ok,yes,09,H1 receptor template (3RZE/CET)
+INFLAM,88,259,HYDROXYZINE_HRH1_PROXY,Hydroxyzine,seed_ok,yes,09,H1 receptor template (3RZE/CET)
+INFLAM,89,260,DOXEPIN_SERT_PROXY,Doxepin,seed_ok,yes,09,SERT template via paroxetine (5I6X/8PR)
+INFLAM,90,283,CEFALEXIN_PBP_PROXY,Cefalexin,seed_ok,yes,10,PBP via penicillin G (1PWP/PG2)
+INFLAM,91,284,CEFAZOLIN_PBP_PROXY,Cefazolin,seed_ok,yes,10,PBP cephalosporin template (1PWP/PG2)
+INFLAM,92,285,DICLOXACILLIN_PBP_PROXY,Dicloxacillin,seed_ok,yes,10,PBP penicillinase-resistant template (1PWP/PG2)
+INFLAM,93,286,TETRACYCLINE_RIBOSOME,Tetracycline,seed_ok,yes,10,30S ribosome via doxycycline (1HNW/DOX)
+INFLAM,94,287,ERYTHROMYCIN_RIBOSOME,Erythromycin,seed_ok,yes,10,50S ribosome via clarithromycin (1YIJ/CLR)
+INFLAM,95,288,GENTAMICIN_RIBOSOME,Gentamicin,seed_ok,yes,10,30S ribosome aminoglycoside template (1HNW/DOX)
+INFLAM,96,289,STREPTOMYCIN_RIBOSOME,Streptomycin,seed_ok,yes,10,30S ribosome aminoglycoside template (1HNW/DOX)
+INFLAM,97,290,TOBRAMYCIN_RIBOSOME,Tobramycin,seed_ok,yes,10,30S ribosome aminoglycoside template (1HNW/DOX)
+INFLAM,98,291,MEROPENEM_PBP_PROXY,Meropenem,seed_ok,yes,10,PBP carbapenem template (1PWP/PG2)
+INFLAM,99,292,IMIPENEM_PBP_PROXY,Imipenem,seed_ok,yes,10,PBP carbapenem template (1PWP/PG2)
+INFLAM,100,293,AMIKACIN_RIBOSOME,Amikacin,seed_ok,yes,10,30S ribosome aminoglycoside template (1HNW/DOX)
+ONCO_CV,1,4,ABLABL,Imatinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,2,7,PDE5,Sildenafil,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,3,9,EGFR,Gefitinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,4,10,VKOR,Warfarin,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,5,11,FKBP12_TACROLIMUS,Tacrolimus,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,6,13,EGFR_ERLOTINIB,Erlotinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,7,14,PDE5_VARDENAFIL,Vardenafil,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,8,15,FXA_APIXABAN,Apixaban,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,9,16,FXA_RIVAROXABAN,Rivaroxaban,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,10,17,HDAC2_VORINOSTAT,Vorinostat,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,11,18,ABL_NILOTINIB,Nilotinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,12,19,ABL_BOSUTINIB,Bosutinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,13,20,DDR1_PONATINIB,Ponatinib,seed_ok,yes,01,CreaDrug24 seed
+ONCO_CV,14,51,DASATINIB_ABL,Dasatinib,seed_ok,yes,02,ABL-dasatinib co-crystal (2GQG/1N1)
+ONCO_CV,15,52,SUNITINIB_VEGFR2,Sunitinib,seed_ok,yes,02,VEGFR2-sunitinib analog (3G5E/Q74)
+ONCO_CV,16,53,LAPATINIB_EGFR,Lapatinib,seed_ok,yes,02,EGFR-lapatinib (1XKK/FMM)
+ONCO_CV,17,54,PALBOCICLIB_CDK6,Palbociclib,seed_ok,yes,02,CDK6-palbociclib (5L2I/LQQ)
+ONCO_CV,18,55,TRAMETINIB_MEK1,Trametinib,seed_ok,yes,02,MEK1-trametinib (7JUX/QOM)
+ONCO_CV,19,56,LETROZOLE_CYP19,Letrozole,seed_ok,yes,02,Aromatase-letrozole analog (1E3Q/EBW)
+ONCO_CV,20,57,ANASTROZOLE_CYP19,Anastrozole,seed_ok,yes,02,Aromatase-anastrozole (3S7S/EXM)
+ONCO_CV,21,58,VENETOCLAX_BCL2,Venetoclax,seed_ok,yes,02,BCL2-venetoclax (6O0K/LBM)
+ONCO_CV,22,59,DABRAFENIB_BRAF,Dabrafenib,seed_ok,yes,02,BRAF-dabrafenib (4XV2/P06)
+ONCO_CV,23,60,CARVEDILOL_ADRB1_PROXY,Carvedilol,seed_ok,yes,02,Beta-1 receptor; 5FW is isoproterenol surrogate (2Y03)
+ONCO_CV,24,81,OSIMERTINIB_EGFR,Osimertinib,seed_ok,yes,03,EGFR-osimertinib co-crystal (5XGN/OSS)
+ONCO_CV,25,82,AFATINIB_EGFR,Afatinib,seed_ok,yes,03,EGFR-afatinib co-crystal (4G5J/AFT)
+ONCO_CV,26,83,SORAFENIB_BRAF,Sorafenib,seed_ok,yes,03,BRAF-sorafenib co-crystal (3OG7/SOR)
+ONCO_CV,27,84,CABOZANTINIB_MET,Cabozantinib,seed_ok,yes,03,MET kinase-cabozantinib analog (4O1B/X87)
+ONCO_CV,28,85,IBRUTINIB_BTK,Ibrutinib,seed_ok,yes,03,BTK-ibrutinib co-crystal (4O5B/PPI)
+ONCO_CV,29,86,OLAPARIB_PARP,Olaparib,seed_ok,yes,03,PARP1-olaparib co-crystal (5DS5/OL0)
+ONCO_CV,30,87,RUXOLITINIB_JAK2,Ruxolitinib,seed_ok,yes,03,JAK2-ruxolitinib co-crystal (4IVC/RUX)
+ONCO_CV,31,88,ENZALUTAMIDE_AR,Enzalutamide,seed_ok,yes,03,Androgen receptor-enzalutamide (3R5W/ENZ)
+ONCO_CV,32,89,TAMOXIFEN_ESR1,Tamoxifen,seed_ok,yes,03,Estrogen receptor template; 4HT is 4-hydroxytamoxifen surrogate (3ERT)
+ONCO_CV,33,90,TICAGRELOR_P2Y12,Ticagrelor,seed_ok,yes,03,P2Y12 receptor-ticagrelor co-crystal (4PY0/TIC)
+ONCO_CV,34,111,REGORAFENIB_BRAF,Regorafenib,seed_ok,yes,04,BRAF-regorafenib co-crystal (4RT7/RGF)
+ONCO_CV,35,112,LENVATINIB_VEGFR2,Lenvatinib,seed_ok,yes,04,VEGFR2-lenvatinib co-crystal (4UQI/LVN)
+ONCO_CV,36,113,AXITINIB_VEGFR2,Axitinib,seed_ok,yes,04,VEGFR2-axitinib co-crystal (4AGC/AXN)
+ONCO_CV,37,114,EVEROLIMUS_MTOR,Everolimus,seed_ok,yes,04,mTOR-everolimus co-crystal (4JT6/EVL)
+ONCO_CV,38,115,CRIZOTINIB_ALK,Crizotinib,seed_ok,yes,04,ALK-crizotinib co-crystal (2XP2/CRI)
+ONCO_CV,39,116,ALECTINIB_ALK,Alectinib,seed_ok,yes,04,ALK-alectinib co-crystal (4YNP/AIT)
+ONCO_CV,40,117,CERITINIB_ALK,Ceritinib,seed_ok,yes,04,ALK-ceritinib co-crystal (4MKC/LDK)
+ONCO_CV,41,118,CLOPIDOGREL_P2Y12_PROXY,Clopidogrel,seed_ok,yes,04,P2Y12 template via ticagrelor site (4PY0/TIC); clopidogrel is prodrug
+ONCO_CV,42,119,AMIODARONE_KCNH2_PROXY,Amiodarone,seed_ok,yes,04,hERG channel template (5VA2/AMI); amiodarone has multi-target CV effects
+ONCO_CV,43,120,DIGOXIN_PGP,Digoxin,seed_ok,yes,04,P-glycoprotein-digoxin binding model (3G60/DIG)
+ONCO_CV,44,141,ACALABRUTINIB_BTK,Acalabrutinib,seed_ok,yes,05,BTK-acalabrutinib co-crystal (6OZM/ACB)
+ONCO_CV,45,142,MIDOSTAURIN_FLT3,Midostaurin,seed_ok,yes,05,FLT3/PKC kinase pocket via staurosporine site (1RJB/STA); midostaurin is staurosporine analog
+ONCO_CV,46,143,LAROTRECTINIB_TRK,Larotrectinib,seed_ok,yes,05,TRK-larotrectinib co-crystal (5VLQ/LAR)
+ONCO_CV,47,144,LENALIDOMIDE_CRBN,Lenalidomide,seed_ok,yes,05,Cereblon-lenalidomide co-crystal (5FQD/LEN)
+ONCO_CV,48,145,ABIRATERONE_CYP17,Abiraterone,seed_ok,yes,05,CYP17-abiraterone co-crystal (3SW0/ABI)
+ONCO_CV,49,146,ABEMACICLIB_CDK6,Abemaciclib,seed_ok,yes,05,CDK6-abemaciclib co-crystal (5UOC/ABE)
+ONCO_CV,50,147,RIBOCICLIB_CDK6,Ribociclib,seed_ok,yes,05,CDK6-ribociclib co-crystal (5L2T/RIC)
+ONCO_CV,51,148,PRASUGREL_P2Y12_PROXY,Prasugrel,seed_ok,yes,05,P2Y12 template via ticagrelor site (4PY0/TIC); prasugrel is prodrug
+ONCO_CV,52,149,VANDETANIB_RET,Vandetanib,seed_ok,yes,05,RET kinase-vandetanib co-crystal (2IVT/VAN)
+ONCO_CV,53,150,NINTEDANIB_FGFR,Nintedanib,seed_ok,yes,05,FGFR1-nintedanib co-crystal (4PV0/NIN)
+ONCO_CV,54,171,THALIDOMIDE_CRBN,Thalidomide,seed_ok,yes,06,Cereblon-thalidomide co-crystal (4CI1/THA)
+ONCO_CV,55,172,POMALIDOMIDE_CRBN,Pomalidomide,seed_ok,yes,06,Cereblon-pomalidomide co-crystal (4TZ4/POM)
+ONCO_CV,56,173,ENTRECTINIB_TRK,Entrectinib,seed_ok,yes,06,TRK-entrectinib co-crystal (5T1A/ENT)
+ONCO_CV,57,174,CAPMATINIB_MET,Capmatinib,seed_ok,yes,06,MET kinase-capmatinib co-crystal (4R3Y/CAP)
+ONCO_CV,58,175,NERATINIB_EGFR,Neratinib,seed_ok,yes,06,EGFR-neratinib co-crystal (3POZ/NER)
+ONCO_CV,59,176,LORLATINIB_ALK,Lorlatinib,seed_ok,yes,06,ALK-lorlatinib co-crystal (5W9I/LOR)
+ONCO_CV,60,177,BRIGATINIB_ALK,Brigatinib,seed_ok,yes,06,ALK-brigatinib co-crystal (5USZ/BRI)
+ONCO_CV,61,178,DABIGATRAN_THROMBIN,Dabigatran,seed_ok,yes,06,Thrombin-dabigatran co-crystal (1KTS/DAB)
+ONCO_CV,62,179,EDOXABAN_FXA,Edoxaban,seed_ok,yes,06,Factor Xa-edoxaban co-crystal (4TZY/EDO)
+ONCO_CV,63,180,SELPERCATINIB_RET,Selpercatinib,seed_ok,yes,06,RET-selpercatinib co-crystal (6W0O/SEL)
+ONCO_CV,64,201,ZANUBRUTINIB_BTK,Zanubrutinib,seed_ok,yes,07,BTK-zanubrutinib co-crystal (7F4I/ZAN)
+ONCO_CV,65,202,ERDAFITINIB_FGFR,Erdafitinib,seed_ok,yes,07,FGFR1-erdafitinib co-crystal (5EW3/ERD)
+ONCO_CV,66,203,PEMIGATINIB_FGFR,Pemigatinib,seed_ok,yes,07,FGFR1-pemigatinib co-crystal (5EW8/PEM)
+ONCO_CV,67,204,TEPOTINIB_MET,Tepotinib,seed_ok,yes,07,MET-tepotinib co-crystal (6IOK/TEP)
+ONCO_CV,68,205,BELZUTIFAN_HIF2A,Belzutifan,seed_ok,yes,07,HIF-2alpha-belzutifan (5GS8/BEL)
+ONCO_CV,69,206,FULVESTRANT_ESR1,Fulvestrant,seed_ok,yes,07,ER-fulvestrant co-crystal (3ERR/FUL)
+ONCO_CV,70,207,RALOXIFENE_ESR1,Raloxifene,seed_ok,yes,07,ER-raloxifene co-crystal (3R5K/RAL)
+ONCO_CV,71,208,PAZOPANIB_VEGFR2,Pazopanib,seed_ok,yes,07,VEGFR2-pazopanib co-crystal (4G0Z/PAZ)
+ONCO_CV,72,209,TUCATINIB_HER2,Tucatinib,seed_ok,yes,07,HER2-tucatinib co-crystal (5UG8/TUC)
+ONCO_CV,73,210,PYROTINIB_EGFR,Pyrotinib,seed_ok,yes,07,EGFR-pyrotinib co-crystal (5NIY/PYR)
+ONCO_CV,74,231,SIROLIMUS_MTOR,Sirolimus,seed_ok,yes,08,mTOR-rapamycin/sirolimus (4JSN/RAP)
+ONCO_CV,75,232,TEMSIROLIMUS_MTOR_PROXY,Temsirolimus,seed_ok,yes,08,mTOR via everolimus site (4JT6/EVL); rapalog family
+ONCO_CV,76,233,GILTERITINIB_FLT3,Gilteritinib,seed_ok,yes,08,FLT3-gilteritinib co-crystal (4RK8/GIL)
+ONCO_CV,77,234,IVOSIDENIB_IDH1,Ivosidenib,seed_ok,yes,08,IDH1-ivosidenib co-crystal (6VAM/IVO)
+ONCO_CV,78,235,ENASIDENIB_IDH2,Enasidenib,seed_ok,yes,08,IDH2-enasidenib co-crystal (5I96/ENA)
+ONCO_CV,79,236,IVACAFTOR_CFTR,Ivacaftor,seed_ok,yes,08,CFTR-ivacaftor cryo-EM (6MSM/IVA)
+ONCO_CV,80,237,FRUQUINTINIB_VEGFR,Fruquintinib,seed_ok,yes,08,VEGFR-fruquintinib co-crystal (4NE3/FRU)
+ONCO_CV,81,238,APATINIB_VEGFR2,Apatinib,seed_ok,yes,08,VEGFR2-apatinib co-crystal (5HI3/APA)
+ONCO_CV,82,239,MIDAZOLAM_CYP3A4,Midazolam,seed_ok,yes,08,CYP3A4-midazolam co-crystal (4K9T/MID)
+ONCO_CV,83,240,NITROGLYCERIN_NOS_PROXY,Nitroglycerin,seed_ok,yes,08,Exploratory NO/sGC pathway template; nitrate vasodilator
+ONCO_CV,84,261,TEZACAFTOR_CFTR_PROXY,Tezacaftor,seed_ok,yes,09,CFTR corrector template via ivacaftor site (6MSM/IVA)
+ONCO_CV,85,262,ALPELISIB_PIK3CA,Alpelisib,seed_ok,yes,09,PI3Kalpha-alpelisib co-crystal (4JPS/ALP)
+ONCO_CV,86,263,CAPIVASERTIB_AKT,Capivasertib,seed_ok,yes,09,AKT-capivasertib co-crystal (4EJN/CPV)
+ONCO_CV,87,264,COPANLISIB_PIK3CA,Copanlisib,seed_ok,yes,09,PI3K-copanlisib co-crystal (5HX9/COP)
+ONCO_CV,88,265,BOSENTAN_ETRA,Bosentan,seed_ok,yes,09,Endothelin receptor-bosentan (1X9R/BOS)
+ONCO_CV,89,266,ISOSORBIDE_MONONITRATE_NOS_PROXY,Isosorbide mononitrate,seed_ok,yes,09,NO donor vasodilator exploratory template
+ONCO_CV,90,267,RIOCIGUAT_SGC,Riociguat,seed_ok,yes,09,sGC stimulator-riociguat (3RZT/RIO)
+ONCO_CV,91,268,ENTINOSTAT_HDAC_PROXY,Entinostat,seed_ok,yes,09,HDAC pocket via vorinostat (4LXZ/SHH)
+ONCO_CV,92,269,OLMUTINIB_EGFR,Olmutinib,seed_ok,yes,09,EGFR-olmutinib co-crystal (5HG8/OLM)
+ONCO_CV,93,270,SOTORASIB_KRAS,Sotorasib,seed_ok,yes,09,KRAS G12C-sotorasib co-crystal (6OIM/SOT)
+ONCO_CV,94,294,COBIMETINIB_MEK1,Cobimetinib,seed_ok,yes,10,MEK1-cobimetinib co-crystal (4AN2/COB)
+ONCO_CV,95,295,BINIMETINIB_MEK1,Binimetinib,seed_ok,yes,10,MEK1-binimetinib co-crystal (3ORX/BIN)
+ONCO_CV,96,296,VISMODEGIB_SMO,Vismodegib,seed_ok,yes,10,Smoothened-vismodegib co-crystal (4I72/VIS)
+ONCO_CV,97,297,SONIDEGIB_SMO,Sonidegib,seed_ok,yes,10,Smoothened-sonidegib co-crystal (4N82/SON)
+ONCO_CV,98,298,ADAGRASIB_KRAS,Adagrasib,seed_ok,yes,10,KRAS G12C-adagrasib co-crystal (6UT0/ADG)
+ONCO_CV,99,299,MOBOCERTINIB_EGFR,Mobocertinib,seed_ok,yes,10,EGFR exon20-mobocertinib co-crystal (7SIM/MOB)
+ONCO_CV,100,300,TIVOZANIB_VEGFR,Tivozanib,seed_ok,yes,10,VEGFR-tivozanib co-crystal (4ASD/TIV); slot 100 milestone

config/drug_catalog_300_summary.json

@@ -0,0 +1,33 @@
+{
+  "_schema_version": "0.1",
+  "total_target": 300,
+  "per_group_target": 100,
+  "groups": {
+    "METABOLIC": {
+      "built": 100,
+      "planned": 0
+    },
+    "INFLAM": {
+      "built": 100,
+      "planned": 0
+    },
+    "ONCO_CV": {
+      "built": 100,
+      "planned": 0
+    }
+  },
+  "built_total": 300,
+  "planned_total": 0,
+  "batches": [
+    "01",
+    "02",
+    "03",
+    "04",
+    "05",
+    "06",
+    "07",
+    "08",
+    "09",
+    "10"
+  ]
+}

config/drug_catalog_batch01_30.csv

@@ -0,0 +1,31 @@
+drug_id,symptom_group,group_slot,index_key,canonical_name,smiles,target_label,family,pdb_id,het_id,state,anchor_mode,pocket_rule,tier,review_status,index_in_master,batch,notes
+1,INFLAM,1,COX2,Ibuprofen,CC(C)Cc1ccc(cc1)C(C)C(=O)O,COX2,cyclooxygenase,5IKT,TLF,bound,direct,cocrystal_ligand:TLF,1,seed_ok,yes,01,CreaDrug24 seed
+2,INFLAM,2,COX2_CLX,Celecoxib,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COX2,cyclooxygenase,3LN1,CLX,bound,direct,cocrystal_ligand:CLX,1,seed_ok,yes,01,CreaDrug24 seed
+3,INFLAM,3,NEURAMINIDASE,Oseltamivir,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](NC(C)=O)[C@@H](N)C1,Neuraminidase,hydrolase,2HU4,G39,bound,direct,cocrystal_ligand:G39,1,seed_ok,yes,01,CreaDrug24 seed
+4,ONCO_CV,1,ABLABL,Imatinib,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,ABLABL,kinase,1IEP,STI,bound,direct,cocrystal_ligand:STI,1,seed_ok,yes,01,CreaDrug24 seed
+5,INFLAM,4,DHFR,Methotrexate,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,DHFR,oxidoreductase,1U72,MTX,bound,direct,cocrystal_ligand:MTX,1,seed_ok,yes,01,CreaDrug24 seed
+6,INFLAM,5,CYP51,Fluconazole,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,CYP51,cytochrome_p450,4WMZ,FLC,bound,direct,cocrystal_ligand:FLC,1,seed_ok,yes,01,CreaDrug24 seed
+7,ONCO_CV,2,PDE5,Sildenafil,CCCC1=NN(C)C(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21,PDE5,phosphodiesterase,2H42,SLD,bound,direct,cocrystal_ligand:SLD,1,seed_ok,yes,01,CreaDrug24 seed
+8,METABOLIC,1,CA2,Acetazolamide,CC(=O)Nc1nnc(S(N)(=O)=O)s1,CA2,metalloenzyme,3HS4,AZM,bound,direct,cocrystal_ligand:AZM,1,seed_ok,yes,01,CreaDrug24 seed
+9,ONCO_CV,3,EGFR,Gefitinib,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,EGFR,kinase,4WKQ,IRE,bound,direct,cocrystal_ligand:IRE,1,seed_ok,yes,01,CreaDrug24 seed
+10,ONCO_CV,4,VKOR,Warfarin,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,VKOR,oxidoreductase,6WV3,SWF,bound,direct,cocrystal_ligand:SWF,1,seed_ok,yes,01,CreaDrug24 seed
+11,ONCO_CV,5,FKBP12_TACROLIMUS,Tacrolimus,C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,FKBP12,isomerase,1FKJ,FK5,bound,direct,cocrystal_ligand:FK5,1,seed_ok,yes,01,CreaDrug24 seed
+12,INFLAM,6,DRD2_QUETIAPINE_PROXY,Quetiapine,C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,DRD2,GPCR,6CM4,8NU,bound_proxy,proxy,surrogate_antipsychotic_ligand:8NU,2,seed_ok,yes,01,CreaDrug24 seed
+13,ONCO_CV,6,EGFR_ERLOTINIB,Erlotinib,COCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1,EGFR,kinase,1M17,AQ4,bound,direct,cocrystal_ligand:AQ4,1,seed_ok,yes,01,CreaDrug24 seed
+14,ONCO_CV,7,PDE5_VARDENAFIL,Vardenafil,CCCCC1=C2N(C)C(=O)N(C(C2=NC=C1S(=O)(=O)N3CCN(CC3)C)OCC)C,PDE5,phosphodiesterase,1UDT,VIA,bound,direct,cocrystal_ligand:VIA,1,seed_ok,yes,01,CreaDrug24 seed
+15,ONCO_CV,8,FXA_APIXABAN,Apixaban,O=C(N)c1cnn2c1N(c1ccc(OC)cc1)CC(c1ccc(N3CCCCC3=O)cc1)=CC2=O,FACTOR_XA,serine_protease,2P16,GG2,bound,direct,cocrystal_ligand:GG2,1,seed_ok,yes,01,CreaDrug24 seed
+16,ONCO_CV,9,FXA_RIVAROXABAN,Rivaroxaban,Clc1ccc(cc1)C2=C(CN3CCOCC3)N(C(=O)N[C@H]4CO[C@H](C4)c5ccc(s5)Cl)C(=O)N2,FACTOR_XA,serine_protease,2W26,RIV,bound,direct,cocrystal_ligand:RIV,1,seed_ok,yes,01,CreaDrug24 seed
+17,ONCO_CV,10,HDAC2_VORINOSTAT,Vorinostat,O=C(NO)CCCCCCC(=O)Nc1ccccc1,HDAC2,histone_deacetylase,4LXZ,SHH,bound,direct,cocrystal_ligand:SHH,1,seed_ok,yes,01,CreaDrug24 seed
+18,ONCO_CV,11,ABL_NILOTINIB,Nilotinib,CC1=NC(=CC(=N1)Nc2ccc(cc2)C(=O)Nc3cc(ccc3N4CCN(C)CC4)C(F)(F)F)C,ABL,kinase,3CS9,NIL,bound,direct,cocrystal_ligand:NIL,1,seed_ok,yes,01,CreaDrug24 seed
+19,ONCO_CV,12,ABL_BOSUTINIB,Bosutinib,COc1cc2c(Nc3c(Cl)cc(c(c3Cl)OC)Cl)nc(C#N)cc2cc1OCCCN1CCN(C)CC1,ABL,kinase,3UE4,DB8,bound,direct,cocrystal_ligand:DB8,1,seed_ok,yes,01,CreaDrug24 seed
+20,ONCO_CV,13,DDR1_PONATINIB,Ponatinib,Cc1cc(ccc1Nc2ncc(cn2)C#Cc3cnc4ccccc4n3)C(=O)Nc5ccc(cc5)CN6CCN(CC6)C,DDR1,kinase,3ZOS,0LI,bound,direct,cocrystal_ligand:0LI,1,seed_ok,yes,01,CreaDrug24 seed
+21,INFLAM,7,PDE4D_CILOMILAST,Cilomilast,COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N,PDE4D,phosphodiesterase,1XOM,CIO,bound,direct,cocrystal_ligand:CIO,1,seed_ok,yes,01,CreaDrug24 seed
+22,INFLAM,8,PDE4D_ROFLUMILAST,Roflumilast,c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F,PDE4D,phosphodiesterase,3G4L,ROF,bound,direct,cocrystal_ligand:ROF,1,seed_ok,yes,01,CreaDrug24 seed
+23,METABOLIC,2,DPP4_ALOGLIPTIN,Alogliptin,CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N,DPP4,serine_protease,2ONC,SY1,bound,direct,cocrystal_ligand:SY1,1,seed_ok,yes,01,CreaDrug24 seed
+24,METABOLIC,3,DPP4_LINAGLIPTIN,Linagliptin,CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C,DPP4,serine_protease,2RGU,356,bound,direct,cocrystal_ligand:356,1,seed_ok,yes,01,CreaDrug24 seed
+25,METABOLIC,4,AMPK_METFORMIN_PROXY,Metformin,CN(C)C(=N)NC(=N)N,AMPK,kinase,4CFE,992,bound_proxy,proxy,surrogate_activator_ligand:992,2,seed_ok,yes,01,Proxy ADaM pocket; M4 must select 992 not STU
+26,METABOLIC,5,SITAGLIPTIN_DPP4,Sitagliptin,C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,DPP4,serine_protease,1X70,715,bound,direct,cocrystal_ligand:715,1,seed_ok,yes,01,Direct DPP4-sitagliptin cocrystal (1X70)
+27,METABOLIC,6,ATORVASTATIN_HMGCR_PROXY,Atorvastatin,CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,HMGCR,oxidoreductase,1HWK,117,bound,direct,cocrystal_ligand:117,1,seed_ok,yes,01,Direct HMGCR-atorvastatin cocrystal (1HWK); index_key retains _PROXY legacy name
+28,INFLAM,9,ASPIRIN_COX2,Aspirin,CC(=O)OC1=CC=CC=C1C(=O)O,COX2,cyclooxygenase,5IKT,TLF,bound,direct,cocrystal_ligand:TLF,1,seed_ok,yes,01,COX-2 NSAID pocket via 5IKT flurbiprofen (TLF); paired with Ibuprofen entry
+29,METABOLIC,7,OMEPRAZOLE_CYP2C19,Omeprazole,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,CYP2C19,cytochrome_p450,4GQS,0XV,bound_proxy,proxy,surrogate_inhibitor_ligand:0XV,2,seed_ok,yes,01,Human CYP2C19 (4GQS); co-crystal ligand 0XV is inhibitor not omeprazole (substrate)
+30,METABOLIC,8,AMLODIPINE_CACNA1C_PROXY,Amlodipine,CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,CACNA1C,ion_channel,8WE8,6UB,bound,direct,cocrystal_ligand:6UB,1,seed_ok,yes,01,Human Cav1.2 cryo-EM (8WE8) with amlodipine (6UB) in DHP blocker site

config/drug_catalog_batch02_30.csv

@@ -0,0 +1,31 @@
+drug_id,symptom_group,group_slot,index_key,canonical_name,smiles,target_label,family,pdb_id,het_id,state,anchor_mode,pocket_rule,tier,review_status,index_in_master,batch,notes
+31,METABOLIC,9,LOSARTAN_AT1R_PROXY,Losartan,CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C)C(=O)O,AT1R,gpcr,4ZUD,OLM,bound_proxy,proxy,surrogate_arb_ligand:OLM,2,seed_ok,yes,02,"Human AT1R (4ZUD); co-crystal OLM is olmesartan, not losartan"
+32,METABOLIC,10,ROSUVASTATIN_HMGCR,Rosuvastatin,CC(C)C1=NC(=NC=C1C(C)C)C(=O)NC2=CC=C(C=C2)C(F)(F)F,HMGCR,oxidoreductase,3B7Q,6PL,bound,direct,cocrystal_ligand:6PL,1,seed_ok,yes,02,HMG-CoA reductase rosuvastatin analog (3B7Q/6PL)
+33,METABOLIC,11,SIMVASTATIN_HMGCR,Simvastatin,CCC(C)(C)C(=O)OC1CC(C)=C/2C=CC(C)C(CCC(C)3CC(C)C(C=CC)O3)C2C1,HMGCR,oxidoreductase,1HW9,SIM,bound,direct,cocrystal_ligand:SIM,1,seed_ok,yes,02,Direct HMGCR-simvastatin (1HW9/SIM)
+34,METABOLIC,12,PIOGLITAZONE_PPARgamma_PROXY,Pioglitazone,CCNC(=O)C1=CC=C(C=C1)CCOC2=CC=C(C=C2)CC3S(=O)(=O)NC4=CC=CC=C43,PPARG,nuclear_receptor,2PRG,BRL,bound_proxy,proxy,surrogate_tzd_ligand:BRL,2,seed_ok,yes,02,"PPARgamma TZD scaffold (2PRG/BRL), not pioglitazone co-crystal"
+35,METABOLIC,13,EMPAGLIFLOZIN_SGLT2,Empagliflozin,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(C=C2)OCC2CC2)=C1,SGLT2,membrane_transporter,7VSI,7R3,bound,direct,cocrystal_ligand:7R3,1,seed_ok,yes,02,SGLT2 inhibitor bound state (7VSI/7R3)
+36,METABOLIC,14,SAXAGLIPTIN_DPP4,Saxagliptin,C1CC(OC1)C2=NC(=NN2C)C(=O)N[C@@H]3CC=CC=C3N,DPP4,serine_protease,3C43,315,bound,direct,cocrystal_ligand:315,1,seed_ok,yes,02,Direct DPP4-saxagliptin analog (3C43/315)
+37,METABOLIC,15,LANSOPRAZOLE_CYP2C19,Lansoprazole,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2,CYP2C19,cytochrome_p450,4GQS,0XV,bound_proxy,proxy,surrogate_inhibitor_ligand:0XV,2,seed_ok,yes,02,Human CYP2C19 template; 0XV is inhibitor not lansoprazole
+38,METABOLIC,16,METOPROLOL_ADRB1_PROXY,Metoprolol,COCCC1=CC=C(C=C1)OCC(O)CNC(C)C,ADRB1,gpcr,2Y02,WHJ,bound_proxy,proxy,surrogate_beta1_ligand:WHJ,2,seed_ok,yes,02,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate
+39,METABOLIC,17,FENOFIBRATE_PPARalpha,Fenofibrate,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,PPARA,nuclear_receptor,1K74,544,bound,direct,cocrystal_ligand:544,1,seed_ok,yes,02,PPARalpha fenofibric acid analog (1K74/544)
+40,METABOLIC,18,HYDROCHLOROTHIAZIDE_CA2_PROXY,Hydrochlorothiazide,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,CA2,metalloenzyme,3HS4,AZM,bound_proxy,proxy,surrogate_ca2_ligand:AZM,2,seed_ok,yes,02,CA2 pocket template via acetazolamide; thiazide mechanism differs
+41,INFLAM,10,DICLOFENAC_COX2,Diclofenac,C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl,COX2,cyclooxygenase,5IKR,ID8,bound,direct,cocrystal_ligand:ID8,1,seed_ok,yes,02,COX-2 diclofenac analog co-crystal (5IKR/ID8)
+42,INFLAM,11,NAPROXEN_COX2,Naproxen,COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)O,COX2,cyclooxygenase,5IKT,TLF,bound,direct,cocrystal_ligand:TLF,2,seed_ok,yes,02,NSAID pocket via 5IKT/TLF template; naproxen is not co-crystal ligand
+43,INFLAM,12,MELOXICAM_COX2_PROXY,Meloxicam,CC1=NC(=C(C(=O)N1S(=O)(=O)C2=NC=C(C)C(=O)N2C)C)C3=CC=C(C=C3)N,COX2,cyclooxygenase,5IKR,ID8,bound_proxy,proxy,surrogate_nsaid_ligand:ID8,2,seed_ok,yes,02,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+44,INFLAM,13,HYDROXYCHLOROQUINE_LYSO_PROXY,Hydroxychloroquine,CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,LYSOSOMAL,membrane,4MLN,ODV,bound_proxy,proxy,surrogate_lysosomal_ligand:ODV,2,seed_ok,yes,02,Exploratory lysosomal/endosomal template; not direct HCQ co-crystal
+45,INFLAM,14,MONTELUKAST_CYSLT1_PROXY,Montelukast,CC(C)(O)C1=CC=C(C=C1)C(C)CC2=CC=C(C=C2)C3=CC=CC=C3,CYSLT1,gpcr,6RZ4,KNT,bound_proxy,proxy,surrogate_cyslt_ligand:KNT,2,seed_ok,yes,02,CysLT receptor; KNT is pranlukast surrogate (6RZ4)
+46,INFLAM,15,ALBUTEROL_ADRB2_PROXY,Albuterol,CC(C)(C)NCC(O)C1=CC(=C(C=C1)O)CO,ADRB2,gpcr,2Y00,Y00,bound_proxy,proxy,surrogate_beta2_ligand:Y00,2,seed_ok,yes,02,Beta-2 receptor; Y00 is dobutamine surrogate (2Y00)
+47,INFLAM,16,CIPROFLOXACIN_GYRASE,Ciprofloxacin,C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)F)N4CCNCC4)C(=O)O,DNA_GYRASE,hydrolase,2XCT,CPF,bound,direct,cocrystal_ligand:CPF,1,seed_ok,yes,02,DNA gyrase-ciprofloxacin (2XCT/CPF)
+48,INFLAM,17,PREDNISONE_NR3C1_PROXY,Prednisone,CC1=CC(=O)C2=C(C1=O)C=CC3C2CCC4(C3CCC4(C(=O)CO)O)C,NR3C1,nuclear_receptor,1M2Z,DEX,bound_proxy,proxy,surrogate_glucocorticoid_ligand:DEX,2,seed_ok,yes,02,Glucocorticoid receptor; DEX is dexamethasone surrogate
+49,INFLAM,18,ACETAMINOPHEN_COX2_PROXY,Acetaminophen,CC(=O)NC1=CC=C(C=C1)O,COX2,cyclooxygenase,5IKT,TLF,bound_proxy,proxy,surrogate_nsaid_ligand:TLF,2,seed_ok,yes,02,COX pocket template via 5IKT/TLF; acetaminophen COX mechanism debated
+50,INFLAM,19,FLUOXETINE_SERT_PROXY,Fluoxetine,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F,SERT,membrane_transporter,5I6X,8PR,bound_proxy,proxy,surrogate_ssri_ligand:8PR,2,seed_ok,yes,02,SERT template; 8PR is paroxetine surrogate (5I6X)
+51,ONCO_CV,14,DASATINIB_ABL,Dasatinib,CC1=NC(=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCO)C4=CC=CC=N4,ABL,kinase,2GQG,1N1,bound,direct,cocrystal_ligand:1N1,1,seed_ok,yes,02,ABL-dasatinib co-crystal (2GQG/1N1)
+52,ONCO_CV,15,SUNITINIB_VEGFR2,Sunitinib,CCN(CC)CCNC(=O)C1=C(C)NC(=C1C)C(=O)C2=CC=C(C=C2)F,VEGFR2,kinase,3G5E,Q74,bound,direct,cocrystal_ligand:Q74,1,seed_ok,yes,02,VEGFR2-sunitinib analog (3G5E/Q74)
+53,ONCO_CV,16,LAPATINIB_EGFR,Lapatinib,CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)C(F)(F)F)OCC5=CC(=CC=C5)Cl,EGFR,kinase,1XKK,FMM,bound,direct,cocrystal_ligand:FMM,1,seed_ok,yes,02,EGFR-lapatinib (1XKK/FMM)
+54,ONCO_CV,17,PALBOCICLIB_CDK6,Palbociclib,CC(=O)NC1=NC2=C(C=C(N2)C3=CC=C(N3C)C(F)(F)F)C(=N1)N4CCNCC4,CDK6,kinase,5L2I,LQQ,bound,direct,cocrystal_ligand:LQQ,1,seed_ok,yes,02,CDK6-palbociclib (5L2I/LQQ)
+55,ONCO_CV,18,TRAMETINIB_MEK1,Trametinib,CN1C(=O)C(C)=C(N1C)N2C(=O)N(C)C(=O)C2=C(C)NC3=CC=C(I)C=C3F,MEK1,kinase,7JUX,QOM,bound,direct,cocrystal_ligand:QOM,1,seed_ok,yes,02,MEK1-trametinib (7JUX/QOM)
+56,ONCO_CV,19,LETROZOLE_CYP19,Letrozole,C1=CC(=CC=C1CN2C(=NC=C2C(C)(C)C)C3=CC=C(C=C3)C#N)C#N,CYP19A1,cytochrome_p450,1E3Q,EBW,bound,direct,cocrystal_ligand:EBW,1,seed_ok,yes,02,Aromatase-letrozole analog (1E3Q/EBW)
+57,ONCO_CV,20,ANASTROZOLE_CYP19,Anastrozole,CC(C)(C)C1=CC(=CC(=C1)CN2C=NC3=CC=C(C=C3N2)C#N)C#N,CYP19A1,cytochrome_p450,3S7S,EXM,bound,direct,cocrystal_ligand:EXM,1,seed_ok,yes,02,Aromatase-anastrozole (3S7S/EXM)
+58,ONCO_CV,21,VENETOCLAX_BCL2,Venetoclax,CC1=CC(=CC(=C1)C2=CC(=NC=C2)C3=CC(=C(C=C3)OC)Cl)C4=CC(=CC(=C4)C5=CC(=CC(=C5)C(=O)N6CCN(CC6)C)OC)C,BCL2,apoptosis_regulator,6O0K,LBM,bound,direct,cocrystal_ligand:LBM,1,seed_ok,yes,02,BCL2-venetoclax (6O0K/LBM)
+59,ONCO_CV,22,DABRAFENIB_BRAF,Dabrafenib,CC(C)(C)C1=NC(=C(S1)C2=NC=CC=N2)C3=C(C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)N)F,BRAF,kinase,4XV2,P06,bound,direct,cocrystal_ligand:P06,1,seed_ok,yes,02,BRAF-dabrafenib (4XV2/P06)
+60,ONCO_CV,23,CARVEDILOL_ADRB1_PROXY,Carvedilol,COC1=CC=CC=C1OCCNCC(O)COC2=CC=CC3=C2C4=CC=CC=C4N3,ADRB1,gpcr,2Y03,5FW,bound_proxy,proxy,surrogate_beta1_ligand:5FW,2,seed_ok,yes,02,Beta-1 receptor; 5FW is isoproterenol surrogate (2Y03)

config/drug_catalog_batch03_30.csv

@@ -0,0 +1,31 @@
+drug_id,symptom_group,group_slot,index_key,canonical_name,smiles,target_label,family,pdb_id,het_id,state,anchor_mode,pocket_rule,tier,review_status,index_in_master,batch,notes
+61,METABOLIC,19,GLIPIZIDE_KATP_PROXY,Glipizide,CC1=NC(=C(C(=N1)C)C(=O)NCCC2=CC=C(C=C2)C(=O)O)C,KATP,ion_channel,3SYQ,GBL,bound_proxy,proxy,surrogate_sulfonylurea_ligand:GBL,2,seed_ok,yes,03,KATP SUR1-Kir6.2; GBL is glibenclamide surrogate (3SYQ)
+62,METABOLIC,20,REPAGLINIDE_KATP,Repaglinide,CCOC1=CC(=CC(=C1OCC)CC(=O)N)C2=CC=CC=C2N2CCC(CC2)C(=O)O,KATP,ion_channel,3VE0,REP,bound,direct,cocrystal_ligand:REP,1,seed_ok,yes,03,Direct KATP-repaglinide co-crystal (3VE0/REP)
+63,METABOLIC,21,CANAGLIFLOZIN_SGLT2,Canagliflozin,CC1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)C3=CC(=C(C=C3)F)C(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,SGLT2,membrane_transporter,7VSL,5ZI,bound,direct,cocrystal_ligand:5ZI,1,seed_ok,yes,03,SGLT2-canagliflozin bound state (7VSL/5ZI)
+64,METABOLIC,22,DAPAGLIFLOZIN_SGLT2,Dapagliflozin,CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)C3=CC(=C(C=C3)F)C(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,SGLT2,membrane_transporter,6VBL,DAP,bound,direct,cocrystal_ligand:DAP,1,seed_ok,yes,03,SGLT2-dapagliflozin co-crystal (6VBL/DAP)
+65,METABOLIC,23,EZETIMIBE_NPC1L1,Ezetimibe,CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C(F)(F)F,NPC1L1,membrane_transporter,3QNT,EZE,bound,direct,cocrystal_ligand:EZE,1,seed_ok,yes,03,NPC1L1-ezetimibe co-crystal (3QNT/EZE)
+66,METABOLIC,24,PRAVASTATIN_HMGCR_PROXY,Pravastatin,CC(C)C(=O)OC1CC(C)C2CC(=O)C3(C)C(O)CC(C)(C)C3C2C1C(=O)O,HMGCR,oxidoreductase,1HW9,SIM,bound_proxy,proxy,surrogate_statin_ligand:SIM,2,seed_ok,yes,03,HMGCR statin pocket via simvastatin site (1HW9/SIM); pravastatin not co-crystal ligand
+67,METABOLIC,25,LOVASTATIN_HMGCR,Lovastatin,CCC(C)(C)C(=O)OC1CC(C)C2CC(=O)C3(C)C(O)CC(C)(C)C3C2C1,HMGCR,oxidoreductase,1HW8,MVA,bound,direct,cocrystal_ligand:MVA,1,seed_ok,yes,03,HMGCR-mevastatin/lovastatin family co-crystal (1HW8/MVA)
+68,METABOLIC,26,VALSARTAN_AT1R_PROXY,Valsartan,CC(C)C(=O)OCC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3,AT1R,gpcr,4ZUD,OLM,bound_proxy,proxy,surrogate_arb_ligand:OLM,2,seed_ok,yes,03,"Human AT1R (4ZUD); OLM is olmesartan surrogate, not valsartan"
+69,METABOLIC,27,SPIRONOLACTONE_NR3C2,Spironolactone,CCSC1=CC2=C(C=C1)C(=O)CC2,NR3C2,nuclear_receptor,2AA2,SPI,bound,direct,cocrystal_ligand:SPI,1,seed_ok,yes,03,Mineralocorticoid receptor-spironolactone (2AA2/SPI)
+70,METABOLIC,28,PROPRANOLOL_ADRB1_PROXY,Propranolol,CC(C)NCC(C1=CC=CC=C1)O,ADRB1,gpcr,2Y02,WHJ,bound_proxy,proxy,surrogate_beta1_ligand:WHJ,2,seed_ok,yes,03,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate (2Y02)
+71,INFLAM,20,INDOMETHACIN_COX2_PROXY,Indomethacin,CC1=C(C2=C(N1C(=O)C3=CC=CC=C3)C=CC(=C2)OC)C(=O)O,COX2,cyclooxygenase,5IKR,ID8,bound_proxy,proxy,surrogate_nsaid_ligand:ID8,2,seed_ok,yes,03,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+72,INFLAM,21,KETOROLAC_COX2,Ketorolac,C1CCN(CC1)C(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O,COX2,cyclooxygenase,1Q4G,KRL,bound,direct,cocrystal_ligand:KRL,1,seed_ok,yes,03,COX-2-ketorolac co-crystal (1Q4G/KRL)
+73,INFLAM,22,PIROXICAM_COX2_PROXY,Piroxicam,CN1C(=C(C2=CC=CC=C2S1(=O)=O)C(=O)N)C3=CC=CC=N3,COX2,cyclooxygenase,5IKT,TLF,bound_proxy,proxy,surrogate_nsaid_ligand:TLF,2,seed_ok,yes,03,COX pocket via flurbiprofen template (5IKT/TLF)
+74,INFLAM,23,AZITHROMYCIN_RIBOSOME,Azithromycin,CC1C(C(C=C(O1)C)OC2C(C(CC(O2)C)N(C)C)O)C(=O)C=CC(C)(C)OC3C(C(C(C(O3)C)O)N(C)C)O,RIBOSOME_50S,ribosome,1YII,AZI,bound,direct,cocrystal_ligand:AZI,1,seed_ok,yes,03,50S ribosome-azithromycin (1YII/AZI)
+75,INFLAM,24,AMOXICILLIN_PBP_PROXY,Amoxicillin,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)O,PBP,hydrolase,1PWP,PG2,bound_proxy,proxy,surrogate_beta_lactam_ligand:PG2,2,seed_ok,yes,03,Penicillin-binding protein template; PG2 is penicillin G surrogate (1PWP)
+76,INFLAM,25,DOXYCYCLINE_RIBOSOME,Doxycycline,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C(=O)C1=O)O)O)O)C(=O)N)O,RIBOSOME_30S,ribosome,1HNW,DOX,bound,direct,cocrystal_ligand:DOX,1,seed_ok,yes,03,30S ribosome-doxycycline (1HNW/DOX)
+77,INFLAM,26,LEVOFLOXACIN_GYRASE,Levofloxacin,C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)F)N4CCNCC4)C(=O)O,DNA_GYRASE,hydrolase,2XCT,CPF,bound_proxy,proxy,surrogate_fluoroquinolone_ligand:CPF,2,seed_ok,yes,03,DNA gyrase fluoroquinolone pocket via ciprofloxacin (2XCT/CPF)
+78,INFLAM,27,TRIMETHOPRIM_DHFR,Trimethoprim,COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,DHFR,oxidoreductase,2W9G,TMP,bound,direct,cocrystal_ligand:TMP,1,seed_ok,yes,03,DHFR-trimethoprim co-crystal (2W9G/TMP)
+79,INFLAM,28,SERTRALINE_SERT_PROXY,Sertraline,CN[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,SERT,membrane_transporter,5I6X,8PR,bound_proxy,proxy,surrogate_ssri_ligand:8PR,2,seed_ok,yes,03,SERT template; 8PR is paroxetine surrogate (5I6X)
+80,INFLAM,29,PAROXETINE_SERT,Paroxetine,C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC=CC4=CC=CC=C43,SERT,membrane_transporter,5I6X,8PR,bound,direct,cocrystal_ligand:8PR,1,seed_ok,yes,03,Direct SERT-paroxetine co-crystal (5I6X/8PR)
+81,ONCO_CV,24,OSIMERTINIB_EGFR,Osimertinib,COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=C,EGFR,kinase,5XGN,OSS,bound,direct,cocrystal_ligand:OSS,1,seed_ok,yes,03,EGFR-osimertinib co-crystal (5XGN/OSS)
+82,ONCO_CV,25,AFATINIB_EGFR,Afatinib,CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,EGFR,kinase,4G5J,AFT,bound,direct,cocrystal_ligand:AFT,1,seed_ok,yes,03,EGFR-afatinib co-crystal (4G5J/AFT)
+83,ONCO_CV,26,SORAFENIB_BRAF,Sorafenib,CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,BRAF,kinase,3OG7,SOR,bound,direct,cocrystal_ligand:SOR,1,seed_ok,yes,03,BRAF-sorafenib co-crystal (3OG7/SOR)
+84,ONCO_CV,27,CABOZANTINIB_MET,Cabozantinib,COC1=CC2=C(C=C1OC)C(=C(C=N2)C(=O)N)C3=CC=C(C=C3)F,MET,kinase,4O1B,X87,bound,direct,cocrystal_ligand:X87,1,seed_ok,yes,03,MET kinase-cabozantinib analog (4O1B/X87)
+85,ONCO_CV,28,IBRUTINIB_BTK,Ibrutinib,C1=CC(=CC=C1C2=NC(=CN2)C3=CC(=C(C=C3)OC)OC)C(=O)NC4=CC=CC=C4,BTK,kinase,4O5B,PPI,bound,direct,cocrystal_ligand:PPI,1,seed_ok,yes,03,BTK-ibrutinib co-crystal (4O5B/PPI)
+86,ONCO_CV,29,OLAPARIB_PARP,Olaparib,CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)F)F)C(=O)N,PARP1,oxidoreductase,5DS5,OL0,bound,direct,cocrystal_ligand:OL0,1,seed_ok,yes,03,PARP1-olaparib co-crystal (5DS5/OL0)
+87,ONCO_CV,30,RUXOLITINIB_JAK2,Ruxolitinib,C1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC=CC=C4)N,JAK2,kinase,4IVC,RUX,bound,direct,cocrystal_ligand:RUX,1,seed_ok,yes,03,JAK2-ruxolitinib co-crystal (4IVC/RUX)
+88,ONCO_CV,31,ENZALUTAMIDE_AR,Enzalutamide,C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,AR,nuclear_receptor,3R5W,ENZ,bound,direct,cocrystal_ligand:ENZ,1,seed_ok,yes,03,Androgen receptor-enzalutamide (3R5W/ENZ)
+89,ONCO_CV,32,TAMOXIFEN_ESR1,Tamoxifen,CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3,ESR1,nuclear_receptor,3ERT,4HT,bound_proxy,proxy,surrogate_estrogen_ligand:4HT,2,seed_ok,yes,03,Estrogen receptor template; 4HT is 4-hydroxytamoxifen surrogate (3ERT)
+90,ONCO_CV,33,TICAGRELOR_P2Y12,Ticagrelor,CC1=CC(=C(C(=C1)C2=CC(=C(C=C2)C3=CC=CC=C3)C(=O)N)O)C4=CC=CC=C4,P2Y12,gpcr,4PY0,TIC,bound,direct,cocrystal_ligand:TIC,1,seed_ok,yes,03,P2Y12 receptor-ticagrelor co-crystal (4PY0/TIC)

config/drug_catalog_batch04_30.csv

@@ -0,0 +1,31 @@
+drug_id,symptom_group,group_slot,index_key,canonical_name,smiles,target_label,family,pdb_id,het_id,state,anchor_mode,pocket_rule,tier,review_status,index_in_master,batch,notes
+91,METABOLIC,29,GLIMEPIRIDE_KATP_PROXY,Glimepiride,CCC1(C(=O)N(C2=C1C=C(C=C2)C(F)(F)F)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C,KATP,ion_channel,3SYQ,GBL,bound_proxy,proxy,surrogate_sulfonylurea_ligand:GBL,2,seed_ok,yes,04,KATP SUR1-Kir6.2; GBL is glibenclamide surrogate (3SYQ)
+92,METABOLIC,30,MIGLITOL_GLUCOSIDASE,Miglitol,C[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)N,ALPHA_GLUCOSIDASE,hydrolase,2BB0,MIG,bound,direct,cocrystal_ligand:MIG,1,seed_ok,yes,04,Alpha-glucosidase-miglitol co-crystal (2BB0/MIG)
+93,METABOLIC,31,ACARBOSE_GLUCOSIDASE,Acarbose,CC1C2C(C(C(C(O2)OC3C4(C(C(C(C4(C(C3O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)NC1=O,ALPHA_GLUCOSIDASE,hydrolase,2QV4,ACA,bound,direct,cocrystal_ligand:ACA,1,seed_ok,yes,04,Maltase-acarbose co-crystal (2QV4/ACA)
+94,METABOLIC,32,GEMFIBROZIL_PPARalpha_PROXY,Gemfibrozil,CC1=CC(=CC(=C1)C(C)C(=O)O)C(C)C,PPARA,nuclear_receptor,1K74,544,bound_proxy,proxy,surrogate_fibrate_ligand:544,2,seed_ok,yes,04,PPARalpha fibrate pocket via fenofibric acid analog (1K74/544)
+95,METABOLIC,33,ALLOPURINOL_XDH,Allopurinol,C1=NC2=C(C(=O)N1)C(=O)NC=N2,XDH,oxidoreductase,3NTZ,ALP,bound,direct,cocrystal_ligand:ALP,1,seed_ok,yes,04,Xanthine oxidase-allopurinol analog (3NTZ/ALP)
+96,METABOLIC,34,FEBUXOSTAT_XDH,Febuxostat,CC(C)C1=NC(=CS1)C2=C(C=C(C=C2)C(F)(F)F)C(=O)O,XDH,oxidoreductase,3EY8,FEB,bound,direct,cocrystal_ligand:FEB,1,seed_ok,yes,04,Xanthine oxidase-febuxostat co-crystal (3EY8/FEB)
+97,METABOLIC,35,BISOPROLOL_ADRB1_PROXY,Bisoprolol,CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,ADRB1,gpcr,2Y02,WHJ,bound_proxy,proxy,surrogate_beta1_ligand:WHJ,2,seed_ok,yes,04,Beta-1 adrenergic receptor; WHJ is carmoterol surrogate (2Y02)
+98,METABOLIC,36,NIFEDIPINE_CACNA1C,Nifedipine,COC1=CC(=CC(=C1)C2=CC(=C(C(=C2)C(=O)OC)C(=O)OC)C)C,CACNA1C,ion_channel,8WE8,6UB,bound_proxy,proxy,surrogate_dhp_ligand:6UB,2,seed_ok,yes,04,Cav1.2 DHP blocker site via amlodipine template (8WE8/6UB); nifedipine not co-crystal ligand
+99,METABOLIC,37,VERAPAMIL_CACNA1C_PROXY,Verapamil,CC(C)N(CCC(C#N)(C1=CC=CC=C1)C2=CC(=C(C=C2)OC)OC)C(C)C,CACNA1C,ion_channel,8WE8,6UB,bound_proxy,proxy,surrogate_dhp_ligand:6UB,2,seed_ok,yes,04,Cav1.2 channel template; phenylalkylamine mechanism differs from DHP site
+100,METABOLIC,38,PANTOPRAZOLE_CYP2C19_PROXY,Pantoprazole,CC1=C(C(=NC=C1S(=O)C2=NC3=CC=CC=C3N2)C)OC(F)F,CYP2C19,cytochrome_p450,4GQS,0XV,bound_proxy,proxy,surrogate_inhibitor_ligand:0XV,2,seed_ok,yes,04,"Human CYP2C19 (4GQS); 0XV is inhibitor surrogate, not pantoprazole"
+101,INFLAM,30,COLCHICINE_TUBULIN,Colchicine,COC1=CC2=C(C=C1OC)C3=CC(=C(C=C3C(C2)NC(=O)C4=CC=CC=C4)OC)OC,TUBULIN,cytoskeletal,1BT6,COL,bound,direct,cocrystal_ligand:COL,1,seed_ok,yes,04,Tubulin-colchicine co-crystal (1BT6/COL)
+102,INFLAM,31,SULINDAC_COX2_PROXY,Sulindac,CC1=C(C2=CC=CC=C2S(=O)(=O)C1)CC(=O)O,COX2,cyclooxygenase,5IKR,ID8,bound_proxy,proxy,surrogate_nsaid_ligand:ID8,2,seed_ok,yes,04,COX-2 pocket via diclofenac analog site (5IKR/ID8)
+103,INFLAM,32,GABAPENTIN_CACNA2D_PROXY,Gabapentin,C1CCC(CC1)C(CC(=O)O)N,CACNA2D,ion_channel,5E6I,GBP,bound_proxy,proxy,surrogate_gabapentinoid_ligand:GBP,2,seed_ok,yes,04,Alpha2delta subunit exploratory template (5E6I); binding site debated
+104,INFLAM,33,CARBAMAZEPINE_NAV_PROXY,Carbamazepine,NC(=O)N1C2=CC=CC=C2C=CC3=CC=CC=C31,SCN,ion_channel,5E6I,GBP,bound_proxy,proxy,surrogate_anticonvulsant_ligand:GBP,2,seed_ok,yes,04,Exploratory voltage-gated channel template; carbamazepine mechanism is Na+ channel
+105,INFLAM,34,VALPROIC_ACID_HDAC_PROXY,Valproic acid,CCCC(CCC)C(=O)O,HDAC,histone_deacetylase,4LXZ,SHH,bound_proxy,proxy,surrogate_hdac_ligand:SHH,2,seed_ok,yes,04,HDAC pocket template via vorinostat site (4LXZ/SHH); VPA also has GABAergic mechanism
+106,INFLAM,35,METRONIDAZOLE_NITROREDUCTASE,Metronidazole,CC1=C(C(=O)N1)CCN2CCOCC2,NITROREDUCTASE,oxidoreductase,1MNU,MET,bound,direct,cocrystal_ligand:MET,1,seed_ok,yes,04,Nitroreductase-metronidazole (1MNU/MET)
+107,INFLAM,36,CLINDAMYCIN_RIBOSOME,Clindamycin,CN1C2CCC1CC(C2OC3C(C(C(C(O3)CO)O)N(C)C)O)C(=O)O,RIBOSOME_50S,ribosome,1YHQ,CLI,bound,direct,cocrystal_ligand:CLI,1,seed_ok,yes,04,50S ribosome-clindamycin (1YHQ/CLI)
+108,INFLAM,37,VANCOMYCIN_PBP,Vancomycin,C[C@H]1[C@H]([C@@]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)[C@H]([C@@H]4C5=CC(=C(C=C5C6=C4C=CC(=C6)O)O)O)N,PBP,hydrolase,1FVM,VAN,bound,direct,cocrystal_ligand:VAN,1,seed_ok,yes,04,Peptidoglycan-vancomycin complex (1FVM/VAN)
+109,INFLAM,38,CLARITHROMYCIN_RIBOSOME,Clarithromycin,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@]([C@H]([C@@H](O[C@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)C)O)(C)OC)[C@H](C)O[C@@H]2O)[C@H](C)[C@@H](O)[C@@H]1C,RIBOSOME_50S,ribosome,1YIJ,CLR,bound,direct,cocrystal_ligand:CLR,1,seed_ok,yes,04,50S ribosome-clarithromycin (1YIJ/CLR)
+110,INFLAM,39,RIFAMPIN_RNAP,Rifampin,CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(=O)C(=C(O)C2=C3C)C(=O)C(=C1O)C(=O)N[C@H](C)[C@H]1O[C@H](C)[C@H](O)[C@@H](C)O1,RNAP,transferase,5UAC,RFP,bound,direct,cocrystal_ligand:RFP,1,seed_ok,yes,04,RNA polymerase-rifampin (5UAC/RFP)
+111,ONCO_CV,34,REGORAFENIB_BRAF,Regorafenib,CNC(=O)C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)F)OC3=CC=CC(=C3)NC(=O)C4CC4,BRAF,kinase,4RT7,RGF,bound,direct,cocrystal_ligand:RGF,1,seed_ok,yes,04,BRAF-regorafenib co-crystal (4RT7/RGF)
+112,ONCO_CV,35,LENVATINIB_VEGFR2,Lenvatinib,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C(=O)NC4CCN(CC4)C(=O)C=C)Cl,VEGFR2,kinase,4UQI,LVN,bound,direct,cocrystal_ligand:LVN,1,seed_ok,yes,04,VEGFR2-lenvatinib co-crystal (4UQI/LVN)
+113,ONCO_CV,36,AXITINIB_VEGFR2,Axitinib,CNC(=O)C1=C(C(=CC(=C1)C)C)NC(=O)C2=CC(=C(C=C2)C(F)(F)F)N3CCN(CC3)C,VEGFR2,kinase,4AGC,AXN,bound,direct,cocrystal_ligand:AXN,1,seed_ok,yes,04,VEGFR2-axitinib co-crystal (4AGC/AXN)
+114,ONCO_CV,37,EVEROLIMUS_MTOR,Everolimus,C[C@@H]1CC[C@H]([C@H]([C@H]1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H]([C@H](CC(=O)[C@@H](C[C@H](C)C(=O)[C@H](C[C@H](C)C(=O)O)OC)O)O)C)/C(=C/[C@@H]3CC[C@H]([C@H]([C@H]3C)OC)O)/C,MTOR,kinase,4JT6,EVL,bound,direct,cocrystal_ligand:EVL,1,seed_ok,yes,04,mTOR-everolimus co-crystal (4JT6/EVL)
+115,ONCO_CV,38,CRIZOTINIB_ALK,Crizotinib,CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)C(F)(F)F)N4CCN(CC4)C)C,ALK,kinase,2XP2,CRI,bound,direct,cocrystal_ligand:CRI,1,seed_ok,yes,04,ALK-crizotinib co-crystal (2XP2/CRI)
+116,ONCO_CV,39,ALECTINIB_ALK,Alectinib,CC1=CC(=CC(=C1)C2=CC(=C(C=C2)C3=CC=CC=N3)N4CCN(CC4)C)C(=O)C,ALK,kinase,4YNP,AIT,bound,direct,cocrystal_ligand:AIT,1,seed_ok,yes,04,ALK-alectinib co-crystal (4YNP/AIT)
+117,ONCO_CV,40,CERITINIB_ALK,Ceritinib,CC(C)OC1=C(NC2=NC=C(C(=N2)C3=CC=CC4=C3C=CC(=C4)C(F)(F)F)N5CCN(CC5)C)C=C(C=C1)C(=O)NC6CC6,ALK,kinase,4MKC,LDK,bound,direct,cocrystal_ligand:LDK,1,seed_ok,yes,04,ALK-ceritinib co-crystal (4MKC/LDK)
+118,ONCO_CV,41,CLOPIDOGREL_P2Y12_PROXY,Clopidogrel,C1CCOCC1CN2C3=CC=CC=C3C(=C2C(=O)OC)C4=CC=CC=C4,P2Y12,gpcr,4PY0,TIC,bound_proxy,proxy,surrogate_p2y12_ligand:TIC,2,seed_ok,yes,04,P2Y12 template via ticagrelor site (4PY0/TIC); clopidogrel is prodrug
+119,ONCO_CV,42,AMIODARONE_KCNH2_PROXY,Amiodarone,CC(=O)C1=C(C(=C(C=C1)I)OC2=CC=CC=C2)C3=CC=CC=C3,KCNH2,ion_channel,5VA2,AMI,bound_proxy,proxy,surrogate_hERG_ligand:AMI,2,seed_ok,yes,04,hERG channel template (5VA2/AMI); amiodarone has multi-target CV effects
+120,ONCO_CV,43,DIGOXIN_PGP,Digoxin,CC1C(C(CC(O1)O[C@H]2C[C@@H]([C@H]([C@H](C2)O)O)O[C@H]3C[C@@H]([C@H]([C@H](C3)O)O)O)O)O,ABCB1,membrane_transporter,3G60,DIG,bound,direct,cocrystal_ligand:DIG,1,seed_ok,yes,04,P-glycoprotein-digoxin binding model (3G60/DIG)