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

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journal contribution
posted on 23.01.2012, 00:00 by Edgar A. Gatica, Claudio N. Cavasotto
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.