potassium_ion_channel_kir2_1_butkiewicz

## Dataset Details

### Dataset Description

The Kir2.1 inward-rectifier potassium ion channel is
a target in the treatment of cardiovascular, neurological, renal and
metabolic disorders. Primary assay AID 1672. Validation screens AID
2032 and AID 463252. Counter screens AID 2105, AID 2345, AID 2236, and
AID 2329. The final set of 172 active compounds was constructed
subtracting the actives in AID 2105, AID 2345, AID 2236, and AID 2329
from the molecules found active in both, AID 2032 and AID 463252

- **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
Kir2.1内向整流钾离子通道（Kir2.1 inward-rectifier potassium ion channel）是心血管疾病、神经系统疾病、肾脏疾病及代谢紊乱治疗的潜在靶点。主检测实验编号为AID 1672；验证筛选实验编号为AID 2032与AID 463252；对照筛选实验包括AID 2105、AID 2345、AID 2236及AID 2329。最终的172个活性化合物集合，通过从同时在AID 2032与AID 463252中被鉴定为活性的分子中，剔除AID 2105、AID 2345、AID 2236及AID 2329中的活性分子构建得到。
- **整理方：**
- **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)
- [相关研究文献](https://doi.org/10.3390/molecules18010735)
- [相关研究文献](https://doi.org/10.1093/nar/gky1033)
- [相关研究文献](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/)

### 引用
**BibTeX格式：**
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}}