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Bioinformatics. 2013 Jul 15;29(14):1827-9. doi: 10.1093/bioinformatics/btt270. Epub 2013 May 27.

ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method.

Author information

  • 1School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.

Abstract

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.

PMID:
23712658
[PubMed - indexed for MEDLINE]
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