orexin1_receptor_butkiewicz

## Dataset Details

### Dataset Description

"GPCR Orexin 1 is relevant for behavioral plasticity,
the sleep-wake cycle, and gastric acid secretion.Three primary screens,
AID 485270, AID 463079, AID 434989, were performed. Validation assay
AID504701, AD492963. Counter screen 493232. More specific assay
AID504699. AID504701 and AID504699 were combined to identify 234 active
compounds excluding an overlap of 155 molecules.

- **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
"G蛋白偶联受体食欲素1型（GPCR Orexin 1）与行为可塑性、睡眠-觉醒周期及胃酸分泌密切相关。本数据集共开展三项初级筛选实验，编号分别为AID 485270、AID 463079与AID 434989；验证实验编号为AID504701、AD492963；对照筛选实验编号为493232；特异性更高的筛选实验编号为AID504699。结合AID504701与AID504699的筛选结果，共鉴定出234个活性化合物，剔除了155个重叠分子。

- **编目整理者：**
- **授权协议：** CC BY 4.0"

### 数据集来源
- [原始数据集](https://tdcommons.ai/single_pred_tasks/hts/#butkiewicz-et-al)
- [相关学术论文](https://doi.org/10.3390/molecules18010735)
- [相关学术论文](https://doi.org/10.1093/nar/gky1033)
- [相关学术论文](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}出版集团},
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（公共化学数据库）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 = {牛津大学出版社},
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（公共化学数据库）2019年更新：优化化学数据访问途径},
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 = {{基于PubChem（公共化学数据库）的高通量筛选实验数据集}},
journal = {Chemical Science}}