[HTML][HTML] A guide to in silico drug design

Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Aminergic gpcr–ligand interactions: A chemical and structural map of receptor mutation data

M Vass, S Podlewska, IJP De Esch… - Journal of medicinal …, 2018 - ACS Publications
The aminergic family of G protein-coupled receptors (GPCRs) plays an important role in
various diseases and represents a major drug discovery target class. Structure …

AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine–associated receptor 1

A Díaz-Holguín, M Saarinen, DD Vo, A Sturchio… - Science …, 2024 - science.org
Artificial intelligence is revolutionizing protein structure prediction, providing unprecedented
opportunities for drug design. To assess the potential impact on ligand discovery, we …

[HTML][HTML] Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

M Jaiteh, I Rodríguez-Espigares, J Selent… - PLoS computational …, 2020 - journals.plos.org
Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small
number of available atomic resolution structures. We assessed the use of homology …

Recent advances and applications of molecular docking to G protein-coupled receptors

D Bartuzi, AA Kaczor, KM Targowska-Duda… - Molecules, 2017 - mdpi.com
The growing number of studies on G protein-coupled receptors (GPCRs) family are a source
of noticeable improvement in our understanding of the functioning of these proteins. GPCRs …

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

M Esguerra, A Siretskiy, X Bello… - Nucleic acids …, 2016 - academic.oup.com
Abstract GPCR-ModSim (http://open. gpcr-modsim. org) is a centralized and easy to use
service dedicated to the structural modeling of G-protein Coupled Receptors (GPCRs). 3D …

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

J Kapla, I Rodríguez-Espigares, F Ballante… - PLoS Computational …, 2021 - journals.plos.org
The determination of G protein-coupled receptor (GPCR) structures at atomic resolution has
improved understanding of cellular signaling and will accelerate the development of new …

Structure-based discovery of selective serotonin 5-HT1B receptor ligands

D Rodríguez, J Brea, MI Loza, J Carlsson - Structure, 2014 - cell.com
The development of safe and effective drugs relies on the discovery of selective ligands.
Serotonin (5-hydroxytryptamine [5-HT]) G protein-coupled receptors are therapeutic targets …

A molecular pharmacologist's guide to G protein–coupled receptor crystallography

CL Piscitelli, J Kean, C de Graaf, X Deupi - Molecular pharmacology, 2015 - ASPET
G protein–coupled receptor (GPCR) structural biology has progressed dramatically in the
last decade. There are now over 120 GPCR crystal structures deposited in the Protein Data …

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models

CN Cavasotto, D Palomba - Chemical Communications, 2015 - pubs.rsc.org
With> 800 members in humans, the G protein-coupled receptor (GPCR) super-family is the
target for more than 30% of the marketed drugs. The recent boom in GPCR crystallography …