BACE

## Dataset Details

### Dataset Description

The BACE dataset provides quantitative pIC50 and qualitative (binary label) binding results for
a set of inhibitors of human beta-secretase 1 (BACE-1). All data are experimental values reported
in scientific literature over the past decade, some with detailed crystal structures available.

- **Curated by:**
- **License:** CC BY 4.0

### Dataset Sources

- [corresponding publication](https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc02664a)
- [data source](['https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/bace.csv'])

## Citation

**BibTeX:**

```bibtex
@article{Wu2018,
doi = {10.1039/c7sc02664a},
url = {https://doi.org/10.1039/c7sc02664a},
year = {2018},
publisher = {Royal Society of Chemistry (RSC)},
volume = {9},
number = {2},
pages = {513--530},
author = {Zhenqin Wu and Bharath Ramsundar and Evan~N. Feinberg and Joseph Gomes
and Caleb Geniesse and Aneesh S. Pappu and Karl Leswing and Vijay Pande},
title = {MoleculeNet: a benchmark for molecular machine learning},
journal = {Chemical Science}
```

## 数据集详情

### 数据集描述

BACE数据集提供了人类β-分泌酶1（BACE-1）抑制剂集合的定量pIC50值与定性（二元标签）结合活性结果。所有数据均为近十年间学术文献报道的实验值，其中部分数据附带详细的晶体结构。

- **整理方：**
- **许可协议：** CC BY 4.0

### 数据集来源

- [对应研究论文](https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc02664a)
- [数据集源文件](https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/bace.csv)

## 引用信息

**BibTeX格式引用：**

bibtex
@article{Wu2018,
doi = {10.1039/c7sc02664a},
url = {https://doi.org/10.1039/c7sc02664a},
year = {2018},
publisher = {英国皇家化学学会（RSC）},
volume = {9},
number = {2},
pages = {513--530},
author = {吴珍钦、Bharath Ramsundar、Evan·N. Feinberg、Joseph Gomes、Caleb Geniesse、Aneesh S. Pappu、Karl Leswing、Vijay Pande},
title = {MoleculeNet：分子机器学习基准测试集},
journal = {《化学科学》}
}