ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Bioinformatics
دوره 29 14 شماره
صفحات -
تاریخ انتشار 2013