Bioinformatics · 2013 · 215 citations · 12 references
PharmacyBioinformaticsPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsChemical Space ExplorationComputational Drug DiscoveryComputational Drug RepurposingDrug Discovery InformaticsDrug-target Interaction MappingMolecular Similarity3D Scaffold HoppingChemical Similarity SearchComputational Drug Repurposing ResourcesComputational PolypharmacologyMolecular Similarity SearchPolypharmacology ModelingSimilarity ComputationSimilarity Searching
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.
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