Datasets:
Modalities:
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
binding-affinity-prediction
molecular-property-prediction
drug-discovery
License:
| license: unknown | |
| task_categories: | |
| - tabular-classification | |
| - graph-ml | |
| - text-classification | |
| tags: | |
| - chemistry | |
| - biology | |
| - medical | |
| - binding-affinity-prediction | |
| - molecular-property-prediction | |
| - drug-discovery | |
| - aurigene | |
| pretty_name: MoleculeNet BACE | |
| size_categories: | |
| - 1K<n<10K | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: train | |
| path: bace.csv | |
| <!-- aurigene-header --> | |
| > ### Mirrored by [Aurigene AI](https://huggingface.co/Aurigene-AI) | |
| > **Discovery stage:** Lead optimization | |
| > | |
| > BACE-1 (beta-secretase 1) inhibition, a validated Alzheimer's disease target. Binary classification. | |
| > | |
| > **Rows:** 1,513 (bace.csv 1,513) | |
| > | |
| > Pairs with [`Aurigene-AI/ChemBERTa-77M-MTR`](https://huggingface.co/Aurigene-AI/ChemBERTa-77M-MTR) from our model catalogue. | |
| > | |
| > Upstream: [`scikit-fingerprints/MoleculeNet_BACE`](https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BACE) - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs. | |
| > | |
| > Explore the rest of the catalogue: [Molecule Explorer](https://huggingface.co/spaces/Aurigene-AI/molecule-explorer) - [Protein Target Explorer](https://huggingface.co/spaces/Aurigene-AI/protein-target-explorer) - [Drug Discovery Model Hub](https://huggingface.co/spaces/Aurigene-AI/drug-discovery-model-hub) | |
| --- | |
| # MoleculeNet BACE | |
| BACE dataset [[1]](#1), part of MoleculeNet [[2]](#2) benchmark. It is intended to be used through | |
| [scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library. | |
| The task is to predict binding results for a set of inhibitors of humanβ-secretase 1 (BACE-1). | |
| | **Characteristic** | **Description** | | |
| |:------------------:|:---------------:| | |
| | Tasks | 1 | | |
| | Task type | classification | | |
| | Total samples | 1513 | | |
| | Recommended split | scaffold | | |
| | Recommended metric | AUROC | | |
| ## References | |
| <a id="1">[1]</a> | |
| Govindan Subramanian et al. | |
| "Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using | |
| Ligand Based Approaches" | |
| J. Chem. Inf. Model. 2016, 56, 10, 1936–1949 | |
| https://pubs.acs.org/doi/10.1021/acs.jcim.6b00290 | |
| <a id="2">[2]</a> | |
| Wu, Zhenqin, et al. | |
| "MoleculeNet: a benchmark for molecular machine learning." | |
| Chemical Science 9.2 (2018): 513-530 | |
| https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a |