A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
Impact of GPCR structures on drug discovery
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 …
over 370 structures in total bound to different ligands and the receptors in various …
[HTML][HTML] Structure of a hallucinogen-activated Gq-coupled 5-HT2A serotonin receptor
Hallucinogens like lysergic acid diethylamide (LSD), psilocybin, and substituted N-benzyl
phenylalkylamines are widely used recreationally with psilocybin being considered as a …
phenylalkylamines are widely used recreationally with psilocybin being considered as a …
Ultra-large library docking for discovering new chemotypes
Despite intense interest in expanding chemical space, libraries containing hundreds-of-
millions to billions of diverse molecules have remained inaccessible. Here we investigate …
millions to billions of diverse molecules have remained inaccessible. Here we investigate …
GPCR activation mechanisms across classes and macro/microscales
Two-thirds of human hormones and one-third of clinical drugs activate~ 350 G-protein-
coupled receptors (GPCR) belonging to four classes: A, B1, C and F. Whereas a model of …
coupled receptors (GPCR) belonging to four classes: A, B1, C and F. Whereas a model of …
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor
Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
A genetically encoded fluorescent sensor enables rapid and specific detection of dopamine in flies, fish, and mice
Dopamine (DA) is a central monoamine neurotransmitter involved in many physiological
and pathological processes. A longstanding yet largely unmet goal is to measure DA …
and pathological processes. A longstanding yet largely unmet goal is to measure DA …
[HTML][HTML] Structural insights into the human D1 and D2 dopamine receptor signaling complexes
Summary The D1-and D2-dopamine receptors (D1R and D2R), which signal through G s
and G i, respectively, represent the principal stimulatory and inhibitory dopamine receptors …
and G i, respectively, represent the principal stimulatory and inhibitory dopamine receptors …
Structure-based virtual screening for ligands of G protein–coupled receptors: what can molecular docking do for you?
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 …
the human genome and are important therapeutic targets. During the last decade, the …
Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone
Dopamine is a neurotransmitter that has been implicated in processes as diverse as reward,
addiction, control of coordinated movement, metabolism and hormonal secretion …
addiction, control of coordinated movement, metabolism and hormonal secretion …