… ensemble docking of allosteric modulators to the A 1 AR, a prototypical GPCR. The ensemble
docking … 1 AR-Gi complex, flexible docking with AutoDock and compound scoring with the …

… , we performed extensive retrospective docking in the second round, using a Glide induced
fit … enhanced sampling simulations and receptor ensemble docking in characterization of the …

… , in retrospect, that drugs with desirable receptor residence time (… allosteric modulator,
given that the modulatory effect is best understood in terms of the kinetics of the ligand–receptor …

… G protein-coupled receptors (GPCRs) represent the largest … to characterize molecular
basis of allosteric modulation [39]. … Extensive retrospective ensemble docking calculations of …

… for the virtual docking screening of allosteric modulators. … Their method was evaluated in
retrospective virtual screening … adenosine to VCP171, a PAM of the adenosine A1 receptor, to …

… G protein-coupled receptors (GPCRs) play critical roles in … ligands (orthosteric site), allosteric
modulators offer new avenues for the … ensemble of the receptor in favor of active receptor …

… P 2 Y 1 receptors in complex with allosteric modulators. (A–C) … in the allosteric binding sites
(retrospective analysis). We … (D) Docking pose of the UCB compound at the putative allosteric …

… The importance of water for G protein-coupled receptors (… and positive allosteric modulators
of the β2-adrenergic receptor (… active receptor conformation at a functional level, we docked …

… of approved drugs, G protein-coupled receptors (GPCRs) still … is the development of positive
allosteric modulators (PAMs) … term “macrostate”, we identify ensemble of configurations (“…

… G-protein coupled receptors (GPCRs) are the largest … templates to generate an ensemble of
receptor conformations. Three active … In retrospect, the comparison of rigid docking to flexible …