Identifying new clotting factor XIa inhibitors in virtual high‐throughput screens using PCA‐GA‐SVM models and signature
Sign Up to like & getrecommendations! Published in 2018 at "Biotechnology Progress"
DOI: 10.1002/btpr.2693
Abstract: Blood Clotting Factor XI is an important actor in the clotting mechanism: it activates downstream zymogen involved in the clotting process. It can be targeted for activation or inhibition depending on treatment goals to enhance… read more here.
Keywords: virtual high; clotting factor; identifying new; factor ... See more keywords
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-016-3184-9
Abstract: AbstractOctopus is an automated workflow management tool that is scalable for virtual high-throughput screening (vHTS). It integrates MOPAC2016, MGLTools, PyMOL, and AutoDock Vina. In contrast to other platforms, Octopus can perform docking simulations of an… read more here.
Keywords: virtual high; high throughput; set molecular; compounds set ... See more keywords
Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PLPRO and 3CLPRO proteases
Sign Up to like & getrecommendations! Published in 2021 at "European Journal of Pharmacology"
DOI: 10.1016/j.ejphar.2021.174082
Abstract: The pandemic, COVID-19, has spread worldwide and affected millions of people. There is an urgent need, therefore, to find a proper treatment for the novel coronavirus, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), the causative agent.… read more here.
Keywords: virtual high; 3clpro proteases; high throughput; plpro 3clpro ... See more keywords
Discovery of P2Y2 Receptor Antagonist Scaffolds through Virtual High-Throughput Screening
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01235
Abstract: The human ATP- and UTP-activated P2Y2 receptor (P2Y2R) is a Gq protein-coupled receptor involved in several pathophysiological conditions including acute and chronic inflammation, cancer, and pain. Despite its potential as a novel drug target, only… read more here.
Keywords: virtual high; throughput screening; antagonist scaffolds; high throughput ... See more keywords
Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc00393g
Abstract: Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a… read more here.
Keywords: multi reference; virtual high; throughput screening; high throughput ... See more keywords
Stabilizing a hydrogen-rich superconductor at 1 GPa by charge transfer modulated virtual high-pressure effect
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.l180501
Abstract: Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge. Based on the density-functional… read more here.
Keywords: virtual high; gpa; pressure; charge transfer ... See more keywords