m1_muscarinic_receptor_agonists_butkiewicz

## Dataset Details

### Dataset Description

Positive allosteric modulation of the M1 Muscarinic
receptor screened with AID626. Confirmed by screen AID 1488. A second
counter screen AID 1741. The final set of selective positive
allosteric modulators of M1 was obtained by removing compounds active
in AID 1741 from the compounds active in AID 1488 resulting in 188
compounds.

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

### Dataset Sources

- [original dataset](https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al)
- [corresponding publication](https://doi.org/10.3390/molecules18010735)
- [corresponding publication](https://doi.org/10.1093/nar/gky1033)
- [corresponding publication](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/)

## Citation

**BibTeX:**

```bibtex
@article{Butkiewicz2013,
doi = {10.3390/molecules18010735},
url = {https://doi.org/10.3390/molecules18010735},
year = {2013},
month = jan,
publisher = {{MDPI} {AG}},
volume = {18},
number = {1},
pages = {735--756},
author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller
and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler},
title = {Benchmarking Ligand-Based Virtual High-Throughput Screening
with the {PubChem} Database},
journal = {Molecules}}
@article{Kim2018,
doi = {10.1093/nar/gky1033},
url = {https://doi.org/10.1093/nar/gky1033},
year = {2018},
month = oct,
publisher = {Oxford University Press ({OUP})},
volume = {47},
number = {D1},
pages = {D1102--D1109},
author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte
and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker
and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton},
title = {{PubChem} 2019 update: improved access to chemical data},
journal = {Nucleic Acids Research}}
@article{Butkiewicz2017,
doi = {},
url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/},
year = {2017},
publisher = {Chem Inform},
volume = {3},
number = {1},
author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H.
and Lowe, E. W. and Weaver, D. C. and Meiler, J.},
title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets
from the {P}ub{C}hem {D}atabase}},
journal = {Chemical Science}}
```

## 数据集详情
### 数据集描述
本数据集针对M1毒蕈碱受体（M1 Muscarinic Receptor）的正变构调节（Positive allosteric modulation）开展筛选，初始筛选采用AID626，经AID1488筛选验证，并通过AID1741实施二次反向筛选。最终从AID1488筛选获得的活性化合物中，剔除在AID1741中呈现活性的化合物，最终得到188个M1受体选择性正变构调节剂（selective positive allosteric modulators）。

- **数据整理者：**
- **许可协议：** CC BY 4.0

## 数据集来源
- [原始数据集](https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al)
- [相关研究论文](https://doi.org/10.3390/molecules18010735)
- [相关研究论文](https://doi.org/10.1093/nar/gky1033)
- [相关研究论文](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/)

## 引用
**BibTeX格式引用：**
bibtex
@article{Butkiewicz2013,
doi = {10.3390/molecules18010735},
url = {https://doi.org/10.3390/molecules18010735},
year = {2013},
month = jan,
publisher = {{MDPI} {AG}},
volume = {18},
number = {1},
pages = {735--756},
author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler},
title = {基于PubChem数据库（PubChem Database）的配体虚拟高通量筛选基准测试},
journal = {Molecules}}
@article{Kim2018,
doi = {10.1093/nar/gky1033},
url = {https://doi.org/10.1093/nar/gky1033},
year = {2018},
month = oct,
publisher = {Oxford University Press ({OUP})},
volume = {47},
number = {D1},
pages = {D1102--D1109},
author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang and Evan E Bolton},
title = {PubChem数据库（PubChem Database）2019年更新：优化化学数据访问},
journal = {Nucleic Acids Research}}
@article{Butkiewicz2017,
doi = {},
url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/},
year = {2017},
publisher = {Chem Inform},
volume = {3},
number = {1},
author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H. and Lowe, E. W. and Weaver, D. C. and Meiler, J.},
title = {PubChem数据库（PubChem Database）中的高通量筛选实验数据集},
journal = {Chemical Science}}