ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
Jiayu Gong, Chaoqian Cai, Xiaofeng Liu, Xin Ku, Hualiang Jiang, Daqi Gao, Honglin Li · Bioinformatics · 2013
SUMMARY: 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. AVAILABILITY: http://lilab.ecust.edu.cn/chemmapper/. CONTACT: [email protected] or [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.