Datasets:
Modalities:
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
binding-affinity-prediction
molecular-property-prediction
drug-discovery
License:
File size: 2,474 Bytes
d3a152c | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 | ---
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 |