Modeling conformational states of proteins with AlphaFold
Many proteins exert their function by switching among different structures. Knowing the
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …
The impact of cryo-EM on determining allosteric modulator-bound structures of G protein-coupled receptors
G-protein coupled receptors (GPCRs) are important therapeutic targets for the treatment of
human disease. Although GPCRs are highly successful drug targets, there are many …
human disease. Although GPCRs are highly successful drug targets, there are many …
Biasing AlphaFold2 to predict GPCRs and kinases with user-defined functional or structural properties
Determining the three-dimensional structure of proteins in their native functional states has
been a longstanding challenge in structural biology. While integrative structural biology has …
been a longstanding challenge in structural biology. While integrative structural biology has …
Regression-based active learning for accessible acceleration of ultra-large library docking
E Marin, M Kovaleva, M Kadukova… - Journal of chemical …, 2023 - ACS Publications
Structure-based drug discovery is a process for both hit finding and optimization that relies
on a validated three-dimensional model of a target biomolecule, used to rationalize the …
on a validated three-dimensional model of a target biomolecule, used to rationalize the …
Exploring novel antidepressants targeting G protein-coupled receptors and key membrane receptors based on molecular structures
H Yao, X Wang, J Chi, H Chen, Y Liu, J Yang, J Yu… - Molecules, 2024 - mdpi.com
Major Depressive Disorder (MDD) is a complex mental disorder that involves alterations in
signal transmission across multiple scales and structural abnormalities. The development of …
signal transmission across multiple scales and structural abnormalities. The development of …
[HTML][HTML] Systematic characterization of multi-omics landscape between gut microbial metabolites and GPCRome in Alzheimer's disease
Shifts in the magnitude and nature of gut microbial metabolites have been implicated in
Alzheimer's disease (AD), but the host receptors that sense and respond to these …
Alzheimer's disease (AD), but the host receptors that sense and respond to these …
Functional consequences of spatial, temporal and ligand bias of G protein-coupled receptors
AD Tóth, G Turu, L Hunyady - Nature Reviews Nephrology, 2024 - nature.com
G protein-coupled receptors (GPCRs) regulate every aspect of kidney function by mediating
the effects of various endogenous and exogenous substances. A key concept in GPCR …
the effects of various endogenous and exogenous substances. A key concept in GPCR …
Revolutionizing GPCR–ligand predictions: DeepGPCR with experimental validation for high-precision drug discovery
H Zhang, H Fan, J Wang, T Hou… - Briefings in …, 2024 - academic.oup.com
G-protein coupled receptors (GPCRs), crucial in various diseases, are targeted of over 40%
of approved drugs. However, the reliable acquisition of experimental GPCRs structures is …
of approved drugs. However, the reliable acquisition of experimental GPCRs structures is …
Illuminating the neuropeptide Y4 receptor and its ligand pancreatic polypeptide from a structural, functional, and therapeutic perspective
C Schüß, V Behr, AG Beck-Sickinger - Neuropeptides, 2024 - Elsevier
The neuropeptide Y 4 receptor (Y 4 R), a rhodopsin-like G protein-coupled receptor (GPCR)
and the hormone pancreatic polypeptide (PP) are members of the neuropeptide Y family …
and the hormone pancreatic polypeptide (PP) are members of the neuropeptide Y family …
REvoLd: Ultra-Large Library Screening with an Evolutionary Algorithm in Rosetta
Ultra-large make-on-demand compound libraries now contain billions of readily available
compounds. This represents a golden opportunity for in-silico drug discovery. One …
compounds. This represents a golden opportunity for in-silico drug discovery. One …