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 …

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 …

Structure, function and pharmacology of human itch GPCRs

C Cao, HJ Kang, I Singh, H Chen, C Zhang, W Ye… - Nature, 2021 - nature.com
The MRGPRX family of receptors (MRGPRX1–4) is a family of mas-related G-protein-
coupled receptors that have evolved relatively recently. Of these, MRGPRX2 and MRGPRX4 …

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 …

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 …

Structure, function and pharmacology of human itch receptor complexes

F Yang, L Guo, Y Li, G Wang, J Wang, C Zhang… - Nature, 2021 - nature.com
In the clades of animals that diverged from the bony fish, a group of Mas-related G-protein-
coupled receptors (MRGPRs) evolved that have an active role in itch and allergic signals …

House dust mites activate nociceptor–mast cell clusters to drive type 2 skin inflammation

N Serhan, L Basso, R Sibilano, C Petitfils… - Nature …, 2019 - nature.com
Allergic skin diseases, such as atopic dermatitis, are clinically characterized by severe
itching and type 2 immunity-associated hypersensitivity to widely distributed allergens …

Unexplored therapeutic opportunities in the human genome

TI Oprea, CG Bologa, S Brunak, A Campbell… - Nature reviews Drug …, 2018 - nature.com
A large proportion of biomedical research and the development of therapeutics is focused
on a small fraction of the human genome. In a strategic effort to map the knowledge gaps …

Physiology and pathophysiology of itch

F Cevikbas, EA Lerner - Physiological reviews, 2020 - journals.physiology.org
Itch is a topic to which everyone can relate. The physiological roles of itch are increasingly
understood and appreciated. The pathophysiological consequences of itch impact quality of …

Multifaceted MRGPRX2: New insight into the role of mast cells in health and disease

S Roy, CCN Ayudhya, M Thapaliya, V Deepak… - Journal of Allergy and …, 2021 - Elsevier
Cutaneous mast cells (MCs) express Mas-related G protein–coupled receptor-X2
(MRGPRX2; mouse ortholog MrgprB2), which is activated by an ever-increasing number of …