choline_transporter_butkiewicz

## Dataset Details

### Dataset Description

This dataset was originally curated from HTS data at
the PubChem database. The primary screen AID 488975 identified
inhibitors of CHT. The counter screen AID 493221 was used as a
validation screen to confirm the active compounds that inhibit CHT.
AID504840 and AID588401 experiments were used as additional validation
experiments. The screen AID 493222 evaluated remaining active compounds
for non-specific activity in parental HEK293 cells. AID602208 tested a
selected set of compounds for 3H choline uptake. The final set of 254
active compounds was determined by the overlap of active compounds in
screens AID 493221, AID504840, and AID588401 subtracting any
non-specific hits from AID 49322 and all inactive compounds in the
re-confirmation screen AID602208.

- **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

<!-- 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{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
本数据集最初源自PubChem数据库的高通量筛选（High-Throughput Screening, HTS）数据。首次筛选实验AID 488975用于鉴定胆碱转运蛋白（Choline Transporter, CHT）抑制剂。对照筛选实验AID 493221作为验证实验，用以确认具有CHT抑制活性的化合物。AID504840与AID588401的实验作为额外验证实验。筛选实验AID 493222用于评估剩余活性化合物在亲本HEK293细胞中的非特异性活性。AID602208则针对选定的化合物集开展3H胆碱摄取实验。最终的254个活性化合物集，通过取筛选实验AID 493221、AID504840及AID588401中的活性化合物的交集，减去AID 493222中的非特异性命中化合物，以及重验证筛选实验AID602208中的所有无活性化合物后得到。

- **数据集整理者：**
- **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
<!-- 若存在介绍该数据集的论文或博客文章，相关APA及BibTeX引用信息应置于此部分。 -->

**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 = {基于PubChem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 = {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更新：优化化学数据访问渠道},
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数据库高通量筛选测定数据集},
journal = {Chemical Science}}