Center for Biological Sequence Analysis, Department of Systems Biology, Technical University of Denmark, 2800 Lyngby, Denmark.
Nucleic Acids Res. 2013 Jan;41(Database issue):D464-9. doi: 10.1093/nar/gks1166. Epub 2012 Nov 26.
ChemProt-2.0 (http://www.cbs.dtu.dk/services/ChemProt-2.0) is a public available compilation of multiple chemical-protein annotation resources integrated with diseases and clinical outcomes information. The database has been updated to >1.15 million compounds with 5.32 millions bioactivity measurements for 15 290 proteins. Each protein is linked to quality-scored human protein-protein interactions data based on more than half a million interactions, for studying diseases and biological outcomes (diseases, pathways and GO terms) through protein complexes. In ChemProt-2.0, therapeutic effects as well as adverse drug reactions have been integrated allowing for suggesting proteins associated to clinical outcomes. New chemical structure fingerprints were computed based on the similarity ensemble approach. Protein sequence similarity search was also integrated to evaluate the promiscuity of proteins, which can help in the prediction of off-target effects. Finally, the database was integrated into a visual interface that enables navigation of the pharmacological space for small molecules. Filtering options were included in order to facilitate and to guide dynamic search of specific queries.
ChemProt-2.0（http://www.cbs.dtu.dk/services/ChemProt-2.0）是一个公共可用的多化学蛋白质注释资源整合数据库，与疾病和临床结果信息集成。该数据库已更新，包含超过 115 万个化合物，涉及 15290 个蛋白质的 5320 万次生物活性测量。每个蛋白质都与基于超过 50 万次相互作用的经过质量评分的人类蛋白质-蛋白质相互作用数据相关联，用于通过蛋白质复合物研究疾病和生物结果（疾病、途径和 GO 术语）。在 ChemProt-2.0 中，治疗效果和药物不良反应都已被整合，以提示与临床结果相关的蛋白质。基于相似性集成方法计算了新的化学结构指纹。还集成了蛋白质序列相似性搜索，以评估蛋白质的混杂性，这有助于预测非靶向效应。最后，该数据库被整合到一个可视化界面中，用于小分子的药理学空间导航。包括过滤选项，以方便和指导特定查询的动态搜索。
