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dc.contributor.author
Gatica, Edgar A.  
dc.contributor.author
Cavasotto, Claudio Norberto  
dc.date.available
2019-01-31T15:04:13Z  
dc.date.issued
2012-01  
dc.identifier.citation
Gatica, 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.identifier.issn
1549-9596  
dc.identifier.uri
http://hdl.handle.net/11336/69083  
dc.description.abstract
We 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.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Gpcr  
dc.subject
Docking  
dc.subject
Chemical Libraries  
dc.subject
Gll/Gdd  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Ligand and decoy sets for docking to G protein-coupled receptors  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-01-29T18:16:09Z  
dc.journal.volume
52  
dc.journal.number
1  
dc.journal.pagination
1-6  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington DC  
dc.description.fil
Fil: Gatica, Edgar A.. University of Texas; Estados Unidos  
dc.description.fil
Fil: Cavasotto, Claudio Norberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigación en Biomedicina de Buenos Aires - Instituto Partner de la Sociedad Max Planck; Argentina  
dc.journal.title
Journal of Chemical Information and Modeling  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ci200412p  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ci200412p  

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