A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in …
X Jiao, X Jin, Y Ma, Y Yang, J Li, L Liang, R Liu… - … Biology and Chemistry, 2021 - Elsevier
Traditional Chinese medicine (TCM) has been used for more than 2000 years in China.
TCM has received wide attention recently due to its unique charm. At the same time, its main …
TCM has received wide attention recently due to its unique charm. At the same time, its main …
Exploring G protein-coupled receptors (GPCRs) ligand space via cheminformatics approaches: impact on rational drug design
The primary goal of rational drug discovery is the identification of selective ligands which act
on single or multiple drug targets to achieve the desired clinical outcome through the …
on single or multiple drug targets to achieve the desired clinical outcome through the …
A bifunctional nociceptin and mu opioid receptor agonist is analgesic without opioid side effects in nonhuman primates
Misuse of prescription opioids, opioid addiction, and overdose underscore the urgent need
for developing addiction-free effective medications for treating severe pain. Mu opioid …
for developing addiction-free effective medications for treating severe pain. Mu opioid …
Endogenous opiates and behavior: 2014
RJ Bodnar - Peptides, 2016 - Elsevier
This paper is the thirty-seventh consecutive installment of the annual review of research
concerning the endogenous opioid system. It summarizes papers published during 2014 …
concerning the endogenous opioid system. It summarizes papers published during 2014 …
Recent advances and applications of molecular docking to G protein-coupled receptors
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 …
of noticeable improvement in our understanding of the functioning of these proteins. GPCRs …
Proposed mode of binding and action of positive allosteric modulators at opioid receptors
Available crystal structures of opioid receptors provide a high-resolution picture of ligand
binding at the primary (“orthosteric”) site, that is, the site targeted by endogenous ligands …
binding at the primary (“orthosteric”) site, that is, the site targeted by endogenous ligands …
New technologies for elucidating opioid receptor function
MR Bruchas, BL Roth - Trends in pharmacological sciences, 2016 - cell.com
Recent advances in technology, including high resolution crystal structures of opioid
receptors, novel chemical tools, and new genetic approaches have provided an …
receptors, novel chemical tools, and new genetic approaches have provided an …
Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening
Structure-based virtual screening has been a crucial tool in drug discovery for decades.
However, as the chemical space expands, the existing structure-based virtual screening …
However, as the chemical space expands, the existing structure-based virtual screening …
Structure-based discovery of new antagonist and biased agonist chemotypes for the kappa opioid receptor
Z Zheng, XP Huang, TJ Mangano, R Zou… - Journal of medicinal …, 2017 - ACS Publications
The ongoing epidemics of opioid overdose raises an urgent need for effective antiaddiction
therapies and addiction-free painkillers. The κ-opioid receptor (KOR) has emerged as a …
therapies and addiction-free painkillers. The κ-opioid receptor (KOR) has emerged as a …