A practical guide to large-scale docking

BJ Bender, S Gahbauer, A Luttens, J Lyu, CM Webb… - Nature protocols, 2021 - nature.com
Abstract Structure-based docking screens of large compound libraries have become
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 …

Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity

AL Kaplan, DN Confair, K Kim, X Barros-Álvarez… - Nature, 2022 - nature.com
There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …

Structures of the σ2 receptor enable docking for bioactive ligand discovery

A Alon, J Lyu, JM Braz, TA Tummino, V Craik… - Nature, 2021 - nature.com
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 …

Structure-based virtual screening for ligands of G protein–coupled receptors: what can molecular docking do for you?

F Ballante, AJ Kooistra, S Kampen, C de Graaf… - Pharmacological …, 2021 - Elsevier
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 …

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 …

Structure-based discovery of opioid analgesics with reduced side effects

A Manglik, H Lin, DK Aryal, JD McCorvy, D Dengler… - Nature, 2016 - nature.com
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 …

How ligands illuminate GPCR molecular pharmacology

D Wacker, RC Stevens, BL Roth - Cell, 2017 - cell.com
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 …

Virtual discovery of melatonin receptor ligands to modulate circadian rhythms

RM Stein, HJ Kang, JD McCorvy, GC Glatfelter… - Nature, 2020 - nature.com
The neuromodulator melatonin synchronizes circadian rhythms and related physiological
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

AD Rouillard, GW Gundersen, NF Fernandez… - Database, 2016 - academic.oup.com
Genomics, epigenomics, transcriptomics, proteomics and metabolomics efforts rapidly
generate a plethora of data on the activity and levels of biomolecules within mammalian …