PyPLIF HIPPOS-Assisted Prediction of Molecular Determinants of Ligand Binding to Receptors

Identification of molecular determinants receptor-ligand binding could significantly increase the quality structure-based virtual screening protocols. In turn, drug design process, especially fragment-based approaches, benefit from knowledge. Retrospective campaigns by employing AutoDock Vina followed protein-ligand interaction fingerprinting (PLIF) identification using recently published PyPLIF HIPPOS were main techniques used here. The ligands and decoys datasets enhanced version database useful (DUDE) targeting human G protein-coupled receptors (GPCRs) employed in this research since mutation data are available be to retrospectively verify prediction. results show that method presented article pinpoint some verified determinants. is therefore suggested as a routine discovery.