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ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular
Jiayu Gong1, Chaoqian Cai, Xiaofeng Liu
1School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.
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:
xfliu@ecust.edu.cn or hlli@ecust.edu.cn
Supplementary Information:
Supplementary data are available at Bioinformatics online.
