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December 14, 2011Journal of Chemical Information and Modeling109 citationsOpen Access

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors

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EGEdgar A. GaticaThe University of Texas Health Science Center at HoustonCCClaudio N. CavasottoConsejo Nacional de Investigaciones Científicas y Técnicas

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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 bias-uncorrected decoy sets. Both the GLL and GDD are freely available for the scientific community.

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Cite This Study

Gatica et al. (2011) studied this question.

synapsesocial.com/papers/6a0ff94292676d5461fd57e9https://doi.org/10.1021/ci200412p
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