J Chem Inf Model - Ligand and decoy sets for docking to G protein-coupled receptors.

Tópicos

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Resumo

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.

Resumo Limpo

compil g proteincoupl receptor gpcr ligand librari gll target select ligand decoy molecul collect gpcr decoy databas gdd decoy chosen ensur liganddecoy similar six physic properti enforc liganddecoy chemic dissimilar perform dock gdd evalu gpcrs show mark decreas enrich compar biasuncorrect decoy set gll gdd freeli avail scientif communiti

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