---
license: unknown
task_categories:
- tabular-classification
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: MoleculeNet BACE
size_categories:
- 1K<n<10K
configs:
- config_name: default
  data_files:
  - split: train
    path: "bace.csv"
---

# 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