cyp2c9_substrate_carbonmangels

## Dataset Details

### Dataset Description

CYP P450 2C9 plays a major role in the oxidation of both xenobiotic
and endogenous compounds. Substrates are drugs that are metabolized by the enzyme.
TDC used a dataset from Carbon Mangels et al, which merged information on substrates
and nonsubstrates from six publications.

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

### Dataset Sources

- [corresponding publication](https://doi.org/10.1002/minf.201100069)
- [corresponding publication](https://doi.org/10.1021/ci300367a)
- [data source](https://tdcommons.ai/single_pred_tasks/adme/#cyp2c9-substrate-carbon-mangels-et-al)

## Citation

**BibTeX:**

```bibtex
@article{CarbonMangels2011,
doi = {10.1002/minf.201100069},
url = {https://doi.org/10.1002/minf.201100069},
year = {2011},
month = sep,
publisher = {Wiley},
volume = {30},
number = {10},
pages = {885--895},
author = {Miriam Carbon-Mangels and Michael C. Hutter},
title = {Selecting Relevant Descriptors for Classification by Bayesian Estimates:
A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets},
journal = {Molecular Informatics}
@article{Cheng2012,
doi = {10.1021/ci300367a},
url = {https://doi.org/10.1021/ci300367a},
year = {2012},
month = nov,
publisher = {American Chemical Society (ACS)},
volume = {52},
number = {11},
number = {3099--3105},
author = {Feixiong Cheng and Weihua Li and Yadi Zhou and Jie Shen and Zengrui Wu
and Guixia Liu and Philip W. Lee and Yun Tang},
title = {admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties},
journal = {Journal of Chemical Information and Modeling}
```

## 数据集详情
## 数据集描述
细胞色素P450 2C9（CYP P450 2C9）在外源性物质与内源性化合物的氧化反应中发挥核心作用。底物指可被该酶代谢的药物。TDC采用了Carbon Mangels等人的数据集，该数据集整合了来自6篇文献的底物与非底物相关信息。
- **整理者：**
- **许可协议：** CC BY 4.0

## 数据集来源
- [对应文献](https://doi.org/10.1002/minf.201100069)
- [对应文献](https://doi.org/10.1021/ci300367a)
- [数据来源](https://tdcommons.ai/single_pred_tasks/adme/#cyp2c9-substrate-carbon-mangels-et-al)

## 引用
### BibTeX格式引用：
bibtex
@article{CarbonMangels2011,
doi = {10.1002/minf.201100069},
url = {https://doi.org/10.1002/minf.201100069},
year = {2011},
month = sep,
publisher = {威立出版公司},
volume = {30},
number = {10},
pages = {885--895},
author = {Miriam Carbon-Mangels and Michael C. Hutter},
title = {基于贝叶斯估计筛选分类相关描述符：针对异质数据集与决策树及支持向量机方法的比较},
journal = {分子信息学（Molecular Informatics)}
}
@article{Cheng2012,
doi = {10.1021/ci300367a},
url = {https://doi.org/10.1021/ci300367a},
year = {2012},
month = nov,
publisher = {美国化学会（ACS)},
volume = {52},
number = {11},
number = {3099--3105},
author = {Feixiong Cheng and Weihua Li and Yadi Zhou and Jie Shen and Zengrui Wu and Guixia Liu and Philip W. Lee and Yun Tang},
title = {admetSAR：用于评估药物ADMET性质的综合资源与免费工具},
journal = {化学信息与建模期刊（Journal of Chemical Information and Modeling)}
}