ASSESSING THE APPLICABILITY AND ACCURACY OF MOLECULAR DOCKING TO STUDY THE INTERACTIONS OF LIGANDS WITH GPCRS

G protein-coupled receptors (GPCRs) constitute the largest superfamily of cell membrane proteins that are involved in various physiological processes, and are the target of the majority of marketed drugs. A deeper insight into the structural interaction between GPCRs and ligands can be gained with computational studies. Molecular docking and virtual screening have become valuable tools for in silico prediction of ligand-receptor interaction, and investigate the binding affinities of candidate molecules to a given target. In this work, the accuracy of molecular docking at reproducing the crystallographic structures of 25 ligands in complex with GPCR structures was determined using standard precision (SP) and extra precision (XP) scoring functions. In addition, the correlation between the results obtained from the cognate ligand redocking and virtual screening, and the applicability of implemented strategy to study GPCRs were investigated.