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- Title
ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method.
- Authors
Gong, Jiayu; Cai, Chaoqian; Liu, Xiaofeng; Ku, Xin; Jiang, Hualiang; Gao, Daqi; Li, Honglin
- Abstract
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.
- Publication
Bioinformatics (Oxford, England), 2013, Vol 29, Issue 14, p1827
- ISSN
1367-4811
- Publication type
Journal Article
- DOI
10.1093/bioinformatics/btt270