herg_blockers

## Dataset Details

### Dataset Description

Human ether-à-go-go related gene (hERG) is crucial for the coordination
of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe
adverse effects. Therefore, reliable prediction of hERG liability in the early
stages of drug design is quite important to reduce the risk of cardiotoxicity
related attritions in the later development stages.

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

### Dataset Sources

- [corresponding publication](https://doi.org/10.1021/acs.molpharmaceut.6b00471)
- [Data source](https://tdcommons.ai/single_pred_tasks/tox/#herg-blockers)

## Citation

**BibTeX:**

```bibtex
@article{Wang2016,
doi = {10.1021/acs.molpharmaceut.6b00471},
url = {https://doi.org/10.1021/acs.molpharmaceut.6b00471},
year = {2016},
month = jul,
publisher = {American Chemical Society (ACS)},
volume = {13},
number = {8},
pages = {2855--2866},
author = {Shuangquan Wang and Huiyong Sun and Hui Liu and Dan Li and
Youyong Li and Tingjun Hou},
title = {ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers
by Combining Multiple Pharmacophores and Machine Learning Approaches},
journal = {Molecular Pharmaceutics}
```

## 数据集详情
### 数据集描述
人类ether-à-go-go相关基因（human ether-à-go-go related gene，hERG）对心脏搏动的协调调控至关重要。若药物阻断hERG通道，可能引发严重不良反应。因此，在药物设计的早期阶段，可靠预测化合物的hERG潜在阻断风险，对于降低后期开发阶段与心脏毒性相关的研发淘汰风险具有重要意义。
- **整理方：**
- **许可协议：** CC BY 4.0

### 数据集来源
- [对应研究论文](https://doi.org/10.1021/acs.molpharmaceut.6b00471)
- [原始数据来源](https://tdcommons.ai/single_pred_tasks/tox/#herg-blockers)

## 引用信息
### BibTeX格式引用：
bibtex
@article{Wang2016,
doi = {10.1021/acs.molpharmaceut.6b00471},
url = {https://doi.org/10.1021/acs.molpharmaceut.6b00471},
year = {2016},
month = jul,
publisher = {美国化学会（ACS）},
volume = {13},
number = {8},
pages = {2855--2866},
author = {王双全、孙慧勇、刘辉、李丹、李友勇、侯廷军},
title = {药物研发中的吸收、分布、代谢、排泄与毒性（ADMET）评价 第16篇：结合多种药效团与机器学习方法预测hERG阻断剂},
journal = {分子药剂学}
}