Ligand and decoy sets for docking to G protein-coupled receptors

dc.creatorGatica, Edgar A.
dc.creatorCavasotto, Claudio Norberto
dc.date.accessioned2019-01-31T15:04:13Z
dc.date.accessioned2022-10-15T05:56:00Z
dc.date.available2019-01-31T15:04:13Z
dc.date.available2022-10-15T05:56:00Z
dc.date.created2019-01-31T15:04:13Z
dc.date.issued2012-01
dc.identifierGatica, Edgar A.; Cavasotto, Claudio Norberto; Ligand and decoy sets for docking to G protein-coupled receptors; American Chemical Society; Journal of Chemical Information and Modeling; 52; 1; 1-2012; 1-6
dc.identifier1549-9596
dc.identifierhttp://hdl.handle.net/11336/69083
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4352278
dc.description.abstractWe compiled a G protein-coupled receptor (GPCR) ligand library (GLL) for 147 targets, selecting for each ligand 39 decoy molecules, collected in the GPCR Decoy Database (GDD). Decoys were chosen ensuring a ligand-decoy similarity of six physical properties, while enforcing ligand-decoy chemical dissimilarity. The performance in docking of the GDD was evaluated on 19 GPCRs, showing a marked decrease in enrichment compared to biasuncorrected decoy sets. Both the GLL and GDD are freely available for the scientific community.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ci200412p
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ci200412p
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectGPCR
dc.subjectDocking
dc.subjectChemical libraries
dc.subjectGLL/GDD
dc.titleLigand and decoy sets for docking to G protein-coupled receptors
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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