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

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 diss...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of chemical information and modeling 2012-01, Vol.52 (1), p.1-6
Hauptverfasser:	Gatica, Edgar A, Cavasotto, Claudio N
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Sites Biochemistry Biological and medical sciences Biological Products - chemistry Cell receptors Cell structures and functions Computer Simulation Databases, Factual Drug Discovery - methods Fundamental and applied biological sciences. Psychology General pharmacology Humans Ligands Medical sciences Models, Molecular Molecular and cellular biology Pharmacology. Drug treatments Physical properties Physicochemical properties. Structure-activity relationships Protein Binding Proteins Receptors, G-Protein-Coupled - agonists Receptors, G-Protein-Coupled - antagonists & inhibitors Receptors, G-Protein-Coupled - chemistry Small Molecule Libraries Software
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	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.
ISSN:	1549-9596 1549-960X
DOI:	10.1021/ci200412p