文献类型：期刊文献

英文题名：ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

作者：Gong, Jiayu[1];Cai, Chaoqian[1];Liu, Xiaofeng[2];Ku, Xin[3];Jiang, Hualiang[2];Gao, Daqi[1];Li, Honglin[1,2]

机构：[1]E China Univ Sci & Technol, Sch Informat Sci & Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai Key Lab New Drug Design, Shanghai 200237, Peoples R China;[3]Tech Univ Munich, Ctr Life & Food Sci Weihenstephan, Dept Prote & Bioanalyt, D-85354 Freising Weihenstephan, Germany

年份：2013

卷号：29

期号：14

起止页码：1827

外文期刊名：BIOINFORMATICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000321747800024)】；

基金：Funding: Fundamental Research Funds for the Central Universities, the National Natural Science Foundation of China (21173076, 81102375, 81230090, 81222046 and 81230076), the Specialized Research Fund for the Doctoral Program of Higher Education of China (grant 20110074120009), the Special Fund for Major State Basic Research Project (2009CB918501), the Shanghai Committee of Science and Technology (11DZ2260600 and 12401900801), the National S&T Major Project of China (2011ZX09307-002-03) and the 863 Hi-Tech Program of China (2012AA020308). H.L. is also sponsored by Program for New Century Excellent Talents in University (NCET-10-0378).

语种：英文

摘要：ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations ( as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.