ZINCPharmer: pharmacophore search of the ZINC database.

Nucleic Acids Research
David Ryan Koes, Carlos J Camacho

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.

References

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Citations

Jun 24, 2014·Journal of Cheminformatics·Xia WangHonglin Li
Apr 29, 2014·Journal of Molecular Graphics & Modelling·Jelena RandjelovicVladimir Savic
Jul 1, 2014·Journal of Chemical Information and Modeling·Hanumanthappa Pradeep, G Krishnamurthy Rajanikant
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Jul 30, 2015·Journal of Chemical Information and Modeling·Matthew P Baumgartner, Carlos J Camacho
Apr 21, 2016·Nucleic Acids Research·Jocelyn Sunseri, David Ryan Koes
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Software Mentioned

ZINCPharmer
MOE
ZINC
PocketQuery
PharmMapper
OpenEye
OpenBabel
PharmaGist
Pharmer
LigandScout

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