serine_threonine_kinase_33_butkiewicz

## Dataset Details

### Dataset Description

The serine/threonine kinase, STK33, has been shown to
be relevant for proliferation of mutant KRAS-dependent cells involved
in cancer. Primary screen AID 2661. Counter screen AID 2821. AID504583
as validation screen. Actives in AID 2821 subtracted by the actives
from screen AID504583 resulted in the final set of 172 active
compounds.

- **Curated by: Adrian Mirza, Michael Pieler and Kevin Maik Jablonka**
- **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
丝氨酸/苏氨酸激酶（serine/threonine kinase）STK33已被证实与癌症中依赖突变KRAS的细胞增殖密切相关。本数据集涉及三轮筛选：初步筛选AID 2661、对照筛选AID 2821以及验证筛选AID504583。将对照筛选AID 2821中的活性化合物集合，减去验证筛选AID504583中的活性化合物集合，最终得到包含172个活性化合物的最终数据集。
- **数据整理者：** Adrian Mirza、Michael Pieler与Kevin Maik Jablonka
- **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 = {利用PubChem数据库开展基于配体的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 = {PubChem数据库中的高通量筛选测定数据集},
journal = {Chemical Science}}

搜集汇总

背景与挑战

背景概述

该数据集聚焦于丝氨酸/苏氨酸激酶STK33，该激酶在突变KRAS依赖性细胞的增殖中发挥关键作用，与癌症相关。通过高通量筛选和验证，最终确定了172个活性化合物，由Adrian Mirza、Michael Pieler和Kevin Maik Jablonka策划，采用CC BY 4.0许可证。