herg_karim_et_al

## Dataset Details

### Dataset Description

A integrated Ether-à-go-go-related gene (hERG) dataset consisting
of molecular structures labelled as hERG (=10uM) blockers in
the form of SMILES strings was obtained from the DeepHIT, the BindingDB database,
ChEMBL bioactivity database, and other literature.

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

### Dataset Sources

- [corresponding publication](https://doi.org/10.1186/s13321-021-00541-z)
- [Data source](https://tdcommons.ai/single_pred_tasks/tox/#herg-karim-et-al)

## Citation

**BibTeX:**

```bibtex
@article{Karim2021,
doi = {10.1186/s13321-021-00541-z},
url = {https://doi.org/10.1186/s13321-021-00541-z},
year = {2021},
month = aug,
publisher = {Springer Science and Business Media LLC},
volume = {13},
number = {1},
author = {Abdul Karim and Matthew Lee and Thomas Balle and Abdul Sattar},
title = {CardioTox net: a robust predictor for hERG channel blockade
based on deep learning meta-feature ensembles},
journal = {Journal of Cheminformatics}
```

## 数据集详情
### 数据集描述
本整合型人源ether-à-go-go相关基因（human Ether-à-go-go Related Gene, hERG）数据集，收录了以SMILES字符串形式标注的hERG（10μM）阻断剂分子结构，数据采集自DeepHIT、BindingDB数据库、ChEMBL生物活性数据库及其他公开学术文献。
- **数据集整理方：**
- **授权协议：** 知识共享署名4.0国际许可协议（CC BY 4.0）

### 数据集来源
- [相关研究论文](https://doi.org/10.1186/s1332-021-00541-z)
- [数据源链接](https://tdcommons.ai/single_pred_tasks/tox/#herg-karim-et-al)

## 引用信息
**BibTeX格式引用：**
bibtex
@article{Karim2021,
doi = {10.1186/s1332-021-00541-z},
url = {https://doi.org/10.1186/s1332-021-00541-z},
year = {2021},
month = {aug},
publisher = {Springer Science and Business Media LLC},
volume = {13},
number = {1},
author = {Abdul Karim and Matthew Lee and Thomas Balle and Abdul Sattar},
title = {CardioTox net：基于深度学习元特征集成的hERG通道阻滞稳健预测器},
journal = {Journal of Cheminformatics}