[HTML][HTML] CADD, AI and ML in drug discovery: A comprehensive review
D Vemula, P Jayasurya, V Sushmitha, YN Kumar… - European Journal of …, 2023 - Elsevier
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …
because of its potential to expedite and lower the cost of the drug development process …
Ensemble docking in drug discovery
Ensemble docking corresponds to the generation of an" ensemble" of drug target
conformations in computational structure-based drug discovery, often obtained by using …
conformations in computational structure-based drug discovery, often obtained by using …
Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates
Ketones are crucial intermediates in synthesis and frequent moieties in many products. The
direct regioselective synthesis of ketones from internal alkenes could simplify synthetic …
direct regioselective synthesis of ketones from internal alkenes could simplify synthetic …
Degradation of complex arabinoxylans by human colonic Bacteroidetes
Some Bacteroidetes and other human colonic bacteria can degrade arabinoxylans, common
polysaccharides found in dietary fiber. Previous work has identified gene clusters …
polysaccharides found in dietary fiber. Previous work has identified gene clusters …
The challenge of predicting distal active site mutations in computational enzyme design
S Osuna - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
Many computational enzyme design approaches have been developed in recent years that
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …
Investigating cryptic binding sites by molecular dynamics simulations
Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …
An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors
Abstract The Coronavirus disease 2019 (COVID-19) is an infectious disease caused by the
severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2). The virus has rapidly …
severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2). The virus has rapidly …
Small molecule dysregulation of TEAD lipidation induces a dominant-negative inhibition of hippo pathway signaling
The transcriptional enhanced associate domain (TEAD) family of transcription factors serves
as the receptors for the downstream effectors of the Hippo pathway, YAP and TAZ, to …
as the receptors for the downstream effectors of the Hippo pathway, YAP and TAZ, to …
Improving structure-based virtual screening with ensemble docking and machine learning
One of the main challenges of structure-based virtual screening (SBVS) is the incorporation
of the receptor's flexibility, as its explicit representation in every docking run implies a high …
of the receptor's flexibility, as its explicit representation in every docking run implies a high …
Structural basis of dimerization of chemokine receptors CCR5 and CXCR4
G protein-coupled receptors (GPCRs) are prominent drug targets responsible for
extracellular-to-intracellular signal transduction. GPCRs can form functional dimers that …
extracellular-to-intracellular signal transduction. GPCRs can form functional dimers that …