… 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 …

… 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 …

… 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 …

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

… allosteric modulators acting at G protein–coupled receptors (… retrospectively to a test set of
five GPCRs (cannabinoid … is an adenosine nucleotide analog that binds to the receptor via …

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

… to target G protein-coupled receptors (GPCRs). While ensemble docking using multiple …
In this work, we have developed an original ensemble docking approach, which identifies …

… G-protein-coupled receptors (GPCRs) are the largest superfamily of human … , receptor
ensemble docking, and experimental binding and functional assays, novel allosteric modulators …

… Allosteric modulation of G protein-coupled receptors … , adenosine A2A, and beta adrenergic
receptor structures … at the same location and thus provides (retrospective) support for our …

… 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 …