期刊
BIOINFORMATICS
卷 29, 期 14, 页码 1827-1829出版社
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btt270
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资金
- Fundamental Research Funds for the Central Universities
- National Natural Science Foundation of China [21173076, 81102375, 81230090, 81222046, 81230076]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20110074120009]
- Special Fund for Major State Basic Research Project [2009CB918501]
- Shanghai Committee of Science and Technology [11DZ2260600, 12401900801]
- National S&T Major Project of China [2011ZX09307-002-03]
- 863 Hi-Tech Program of China [2012AA020308]
- Program for New Century Excellent Talents in University [NCET-10-0378]
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.
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