title: ZINCPharmer: pharmacophore search of the ZINC database.
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.
authors.affiliation: Department of Computational and Systems Biology, University of Pittsburgh, 3501 Fifth Avenue, Pittsburgh, PA 15260, USA. dkoes@pitt.edu
authors.forename: David Ryan
authors.initials: DR
authors.lastname: Koes
authors.forename: Carlos J
authors.initials: CJ
authors.lastname: Camacho
mesh_terms: D003196:Computer Graphics; D016208:Databases, Factual; D055808:Drug Discovery; D020407:Internet; D008024:Ligands; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry; D011487:Protein Conformation; D025941:Protein Interaction Mapping; D012984:Software; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations