ZINCPharmer: pharmacophore search of the ZINC database
By David Ryan Koes, Carlos J. Camacho. 2012
378 citations recorded by the source corpus.
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.
Subfields: Computational Theory and Mathematics, Pharmacology, Spectroscopy
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Citations in the corpus
- Pharmit: interactive exploration of chemical space (2016, background): “Alter-natively, advanced algorithms enable interactive time-scale searches, but existing web resources (7,8) are limited by a single search modality and a restricted search domain.”
- PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database (2017, methodology): “ZINCPharmer (9) provides a mechanism for deriving a pharmacophore model directly from structures within the Protein Database Bank (PDB) and also supports searching the ZINC database using the Pharmer (10) pharmacophore search technology.”