[HTML][HTML] Computational methods in drug discovery
SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
Combined strategies in structure-based virtual screening
The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …
design and discovery pipelines. As a powerful computational approach for the identification …
Rational design of allosteric modulators: Challenges and successes
A Chatzigoulas, Z Cournia - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …
allosteric mechanisms for an abundance of targets leading to the establishment of rational …
Glycine receptors and glycine transporters: targets for novel analgesics?
HU Zeilhofer, MA Acuña, J Gingras… - Cellular and Molecular …, 2018 - Springer
Glycinergic neurotransmission has long been known for its role in spinal motor control.
During the last two decades, additional functions have become increasingly recognized …
During the last two decades, additional functions have become increasingly recognized …
Structural basis of neurosteroid anesthetic action on GABAA receptors
Type A γ-aminobutyric acid receptors (GABAARs) are inhibitory pentameric ligand-gated ion
channels in the brain. Many anesthetics and neurosteroids act through binding to the …
channels in the brain. Many anesthetics and neurosteroids act through binding to the …
Structural basis for cannabinoid-induced potentiation of alpha1-glycine receptors in lipid nanodiscs
Nociception and motor coordination are critically governed by glycine receptor (GlyR)
function at inhibitory synapses. Consequentially, GlyRs are attractive targets in the …
function at inhibitory synapses. Consequentially, GlyRs are attractive targets in the …
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused worldwide
pandemic and is responsible for millions of worldwide deaths due to-a respiratory disease …
pandemic and is responsible for millions of worldwide deaths due to-a respiratory disease …
Cannabidiol ameliorates cognitive decline in 5× FAD mouse model of Alzheimer's disease through potentiating the function of extrasynaptic glycine receptors
J Jin, C Fu, J Xia, H Luo, X Wang, S Chen, H Mao… - Molecular …, 2024 - nature.com
Emerging evidence supports the therapeutic potential of cannabinoids in Alzheimer's
disease (AD), but the underlying mechanism upon how cannabinoids impact brain cognition …
disease (AD), but the underlying mechanism upon how cannabinoids impact brain cognition …
Quality threshold clustering of molecular dynamics: a word of caution
R González-Alemán… - Journal of chemical …, 2019 - ACS Publications
Clustering Molecular Dynamics trajectories is a common analysis that allows grouping
together similar conformations. Several algorithms have been designed and optimized to …
together similar conformations. Several algorithms have been designed and optimized to …