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 …
G protein-coupled receptors: structure-and function-based drug discovery
D Yang, Q Zhou, V Labroska, S Qin… - Signal transduction and …, 2021 - nature.com
As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …
(GPCRs) have experienced a transformation from random ligand screening to knowledge …
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity
There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …
both empirically and computationally,,–. Efforts have focused on readily synthesizable …
Structures of the σ2 receptor enable docking for bioactive ligand discovery
The σ2 receptor has attracted intense interest in cancer imaging, psychiatric disease,
neuropathic pain,–and other areas of biology,. Here we determined the crystal structure of …
neuropathic pain,–and other areas of biology,. Here we determined the crystal structure of …
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 …
DREADDs for neuroscientists
BL Roth - Neuron, 2016 - cell.com
To understand brain function, it is essential that we discover how cellular signaling specifies
normal and pathological brain function. In this regard, chemogenetic technologies represent …
normal and pathological brain function. In this regard, chemogenetic technologies represent …
Structure-based discovery of opioid analgesics with reduced side effects
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 …
effects of morphine and related opioids—which include fatal respiratory depression—are …
How ligands illuminate GPCR molecular pharmacology
G protein-coupled receptors (GPCRs), which are modulated by a variety of endogenous and
synthetic ligands, represent the largest family of druggable targets in the human genome …
synthetic ligands, represent the largest family of druggable targets in the human genome …
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms
The neuromodulator melatonin synchronizes circadian rhythms and related physiological
functions through the actions of two G-protein-coupled receptors: MT1 and MT2. Circadian …
functions through the actions of two G-protein-coupled receptors: MT1 and MT2. Circadian …
The harmonizome: a collection of processed datasets gathered to serve and mine knowledge about genes and proteins
Genomics, epigenomics, transcriptomics, proteomics and metabolomics efforts rapidly
generate a plethora of data on the activity and levels of biomolecules within mammalian …
generate a plethora of data on the activity and levels of biomolecules within mammalian …