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Nucleic Acids Res. 2012 Jul;40(Web Server issue):W409-14. doi: 10.1093/nar/gks378. Epub 2012 May 2.

ZINCPharmer: pharmacophore search of the ZINC database.

Author information

1
Department of Computational and Systems Biology, University of Pittsburgh, 3501 Fifth Avenue, Pittsburgh, PA 15260, USA. dkoes@pitt.edu

Abstract

ZINCPharmer (http://zincpharmer.csb.pitt.edu) is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology. A pharmacophore describes the spatial arrangement of the essential features of an interaction. Compounds that match a well-defined pharmacophore serve as potential lead compounds for drug discovery. ZINCPharmer provides tools for constructing and refining pharmacophore hypotheses directly from molecular structure. A search of 176 million conformers of 18.3 million compounds typically takes less than a minute. The results can be immediately viewed, or the aligned structures may be downloaded for off-line analysis. ZINCPharmer enables the rapid and interactive search of purchasable chemical space.

PMID:
22553363
PMCID:
PMC3394271
DOI:
10.1093/nar/gks378
[Indexed for MEDLINE]
Free PMC Article

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