Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …
binding sites of their receptor (s). In this review, we discuss the methodological …
Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery
A Nayarisseri, R Khandelwal, P Tanwar… - Current drug …, 2021 - ingentaconnect.com
Artificial Intelligence revolutionizes the drug development process that can quickly identify
potential biologically active compounds from millions of candidate within a short period. The …
potential biologically active compounds from millions of candidate within a short period. The …
Small-molecule library screening by docking with PyRx
S Dallakyan, AJ Olson - Chemical biology: methods and protocols, 2015 - Springer
Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in
order to find lead compounds with desired biological function. This in silico method is well …
order to find lead compounds with desired biological function. This in silico method is well …
Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy
Due to the lack of efficient therapeutic options and clinical trial limitations, the FDA-approved
drugs can be a good choice to handle Coronavirus disease (COVID-19). Many reports have …
drugs can be a good choice to handle Coronavirus disease (COVID-19). Many reports have …
Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy
Abstract Coronavirus disease 2019 (COVID-19) is an infectious disease, caused by a newly
emerged highly pathogenic virus called novel severe acute respiratory syndrome …
emerged highly pathogenic virus called novel severe acute respiratory syndrome …
Virtual screening approach to identify high-affinity inhibitors of serum and glucocorticoid-regulated kinase 1 among bioactive natural products: Combined molecular …
Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works
under acute transcriptional control by several stimuli, including serum and glucocorticoids. It …
under acute transcriptional control by several stimuli, including serum and glucocorticoids. It …
Discovery of Hordenine as a potential inhibitor of pyruvate dehydrogenase kinase 3: implication in lung Cancer therapy
Design and development of potential pyruvate dehydrogenase kinase 3 (PDK3) inhibitors
have gained attention because of their possible therapeutic uses in lung cancer therapy. In …
have gained attention because of their possible therapeutic uses in lung cancer therapy. In …
Interaction characterization of a tyrosine kinase inhibitor erlotinib with a model transport protein in the presence of quercetin: A drug–protein and drug–drug interaction …
The interaction between erlotinib (ERL) and bovine serum albumin (BSA) was studied in the
presence of quercetin (QUR), a flavonoid with antioxidant properties. Ligands bind to the …
presence of quercetin (QUR), a flavonoid with antioxidant properties. Ligands bind to the …
Theory and applications of covalent docking in drug discovery: merits and pitfalls
The present art of drug discovery and design of new drugs is based on suicidal irreversible
inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition …
inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition …
[HTML][HTML] Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations
DS Jairajpuri, A Hussain, K Nasreen… - Saudi Journal of …, 2021 - Elsevier
Abstract Coronavirus disease 2019 (COVID-19) has emerged from China and globally
affected the entire population through the human-to-human transmission of a newly …
affected the entire population through the human-to-human transmission of a newly …