Homology modeling in drug discovery: current trends and applications

CN Cavasotto, SS Phatak - Drug discovery today, 2009 - Elsevier
As structural genomics (SG) projects continue to deposit representative 3D structures of
proteins, homology modeling methods will play an increasing role in structure-based drug …

[PDF][PDF] Update 1 of: computational modeling approaches to structure–function analysis of G protein-coupled receptors

F Fanelli, PG De Benedetti - Chemical Reviews-Columbus, 2011 - researchgate.net
Any aspect of cell activity is regulated by extracellular signals that are recognized, decoded,
and transduced inside the cell via different classes of plasma membrane receptors. 1À3 G …

An aqueous H+ permeation pathway in the voltage-gated proton channel Hv1

IS Ramsey, Y Mokrab, I Carvacho, ZA Sands… - Nature structural & …, 2010 - nature.com
Hv1 voltage-gated proton channels mediate rapid and selective transmembrane H+ flux and
are gated by both voltage and pH gradients. Selective H+ transfer in membrane proteins is …

Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds

L Ahmed, Y Zhang, E Block, M Buehl… - Proceedings of the …, 2018 - National Acad Sciences
Understanding olfaction at the molecular level is challenging due to the lack of
crystallographic models of odorant receptors (ORs). To better understand the molecular …

In channelrhodopsin-2 Glu-90 is crucial for ion selectivity and is deprotonated during the photocycle

K Eisenhauer, J Kuhne, E Ritter, A Berndt… - Journal of Biological …, 2012 - ASBMB
The light-activated microbial ion channel channelrhodopsin-2 (ChR2) is a powerful tool to
study cellular processes with high spatiotemporal resolution in the emerging field of …

Prediction of a ligand‐binding niche within a human olfactory receptor by combining site‐directed mutagenesis with dynamic homology modeling

L Gelis, S Wolf, H Hatt, EM Neuhaus… - Angewandte Chemie …, 2012 - Wiley Online Library
The mammalian olfactory system comprises a large family of G protein-coupled receptors
(GPCRs) to detect and discriminate numerous volatile ligands. More than 350 human genes …

Steric and energetic characterizations of mouse and human musk receptors activated by nitro musk smelling compounds at molecular level: Statistical physics …

IB Khemis, A Sagaama, N Issaoui… - International Journal of …, 2021 - Elsevier
Understanding olfaction process at a microscopic or molecular level needs more elucidation
of the multiple stages involved in the olfaction mechanism. A worth full elucidation and a …

Homology models in docking and high-throughput docking

CN Cavasotto - Current topics in medicinal chemistry, 2011 - ingentaconnect.com
The use of homology models in docking-based drug discovery is already established, and
provides an effective and computationally affordable alternative whenever experimental …

Galaxy7TM: flexible GPCR–ligand docking by structure refinement

GR Lee, C Seok - Nucleic acids research, 2016 - academic.oup.com
G-protein-coupled receptors (GPCRs) play important physiological roles related to signal
transduction and form a major group of drug targets. Prediction of GPCR–ligand complex …

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 …