cav3_t-type_calcium_channels_butkiewicz

## Dataset Details

### Dataset Description

This dataset was initially curated from HTS data at the PubChem database.
The curation process is documented in Butkiewicz et al.
Primary screening with AID 449739 identified inhibitors of Cav3 T-type calcium channels.
Four follow-up screens were performed to confirm inhibitory effects on smaller sets of compounds
involving AID 493021, AID 493022, AID 493023, and AID 493041.
AID 489005 was performed as counter screen validating active compounds of the primary screen.

- **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
## 数据集说明
本数据集最初源自PubChem数据库(PubChem)中的高通量筛选(High-Throughput Screening, HTS)数据，其整理流程已在Butkiewicz等人的研究中予以说明。采用检测编号(Assay Identifier, AID)449739开展的初筛，成功筛选得到Cav3 T型钙离子通道抑制剂。后续共开展4轮验证筛选，针对小规模化合物集合验证其抑制活性，所用检测编号分别为AID 493021、AID 493022、AID 493023及AID 493041。此外，通过AID 489005开展反向筛选，以验证初筛得到的活性化合物。
- **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/)

## 引用信息
**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}}