cyp3a4_substrate_carbonmangels

## Dataset Details

### Dataset Description

CYP3A4 is an important enzyme in the body, mainly found in the liver
and in the intestine. It oxidizes small foreign organic molecules (xenobiotics),
such as toxins or drugs, so that they can be removed from the body. 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/#cyp3a4-substrate-carbon-mangels-et-al)

## Citation

<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->

**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},
pages = {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 3A4（CYP3A4）是人体内一类重要的酶，主要表达于肝脏与肠道组织中。其可氧化小分子外源性有机化合物（xenobiotics），例如毒素或药物，从而将这些物质从体内清除。治疗性数据通用库（TDC）采用了Carbon Mangels等人的数据集，该数据集整合了来自6篇已发表文献的酶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

- [相关文献](https://doi.org/10.1002/minf.201100069)
- [相关文献](https://doi.org/10.1021/ci300367a)
- [数据来源](https://tdcommons.ai/single_pred_tasks/adme/#cyp3a4-substrate-carbon-mangels-et-al)

## 引用

<!-- 若有介绍该数据集的论文或博客文章，请在此处添加其APA及BibTeX引用格式信息。 -->

**BibTeX 引用格式：**

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},
pages = {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}
}