Ligand and decoy sets for docking to G Protein-Coupled Receptors.

GATICA, EDGAR A.; CAVASOTTO, CLAUDIO N.

JOURNAL OF CHEMICAL INFORMATION AND MODELING

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 vol. 52 p. 1 - 6

1549-9596

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.