Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

Despite intense interest in expanding chemical space, libraries containing hundreds-of-
millions to billions of diverse molecules have remained inaccessible. Here we investigate …

Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

Structures of 70 unique G protein-coupled receptors (GPCRs) have been determined, with
over 370 structures in total bound to different ligands and the receptors in various …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Morphine is an alkaloid from the opium poppy used to treat pain. The potentially lethal side
effects of morphine and related opioids—which include fatal respiratory depression—are …

The neuromodulator melatonin synchronizes circadian rhythms and related physiological
functions through the actions of two G-protein-coupled receptors: MT1 and MT2. Circadian …

Abstract Structure-based virtual ligand screening is emerging as a key paradigm for early
drug discovery owing to the availability of high-resolution target structures,,–and ultra-large …