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# T001 · 化合物数据获取 (ChEMBL) | ||
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## 课程目标 | ||
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在此notebook中,我们将会学到更多有关CHEMBL数据库的知识,以及如何从CHEMBL数据库中提取数据,例如:特定靶点的(化合物,活性)数据对。这些数据集合可以用在很多化学信息学的下游任务中,如相似性搜索、聚类或机器学习中。 | ||
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我们的工作将包括寻找针对特定靶点进行测试的化合物,并筛选可用的生物活性数据。 | ||
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### *原理部分* | ||
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* ChEMBL 数据库 | ||
* ChEMBL web services | ||
* ChEMBL web resource client | ||
* 化合物活性衡量指标 | ||
* IC50 衡量 | ||
* pIC50 值 | ||
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### *实战部分* | ||
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**目标: 针对特定靶点获取小分子的活性数据列表** | ||
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* 连接ChEMBL数据库 | ||
* 获取靶点数据(示例: EGFR激酶) | ||
* 拉取并下载靶点数据 | ||
* 选择靶点ChEMBL ID | ||
* 获取活性数据 | ||
* 拉取并下载特定靶点的生物活性数据 | ||
* 预处理和筛选生物活性数据、 | ||
* 获取化合物数据 | ||
* 拉取并下载化合物数据 | ||
* 预处理和过滤化合物数据 | ||
* 输出 生物活性-化合物 数据 | ||
* 合并活性和化合物数据, 并添加pIC50值 | ||
* 画出pIC50值分布图 | ||
* 保持在ChEMBL 27 版本 | ||
* 保存结果到文件 | ||
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### 参考文献 | ||
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* ChEMBL bioactivity database: [Gaulton *et al.*, <i>Nucleic Acids Res.</i> (2017), 45(Database issue), D945–D954](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5210557/) | ||
* ChEMBL web services: [Davies *et al.*, <i>Nucleic Acids Res.</i> (2015), <b>43</b>, 612-620](https://academic.oup.com/nar/article/43/W1/W612/2467881) | ||
* [ChEMBL web-interface](https://www.ebi.ac.uk/chembl/) | ||
* GitHub [ChEMBL web rescource client](https://github.com/chembl/chembl_webresource_client) | ||
* The EBI RDF platform: [Jupp *et al.*, <i>Bioinformatics </i> (2014), 30(9), 1338-9](https://www.ncbi.nlm.nih.gov/pubmed/24413672) | ||
* Info on half maximal inhibitory concentration: [(p)IC50](https://en.wikipedia.org/wiki/IC50) | ||
* [UniProt website](https://www.uniprot.org/) |
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