… This paper focuses on identifying inhibitors that target SARS-CoV-2 proteases, PL PRO and … of SARS-CoV-2. We have carried out detailed in silico Virtual high-throughput screening …
… The COVID-19 pandemic, caused by the SARS-CoV-2 virus… screen inhibitors for SARS-CoV-2 3CL-PRO (also known as the main protease), a prime molecular target to treat coronavirus …
FJ Meyer-Almes - Computational Biology and Chemistry, 2020 - Elsevier
… Consequently, this study begins, in step one, with a virtualscreen of a collection of approved drugs against the crystal structure of 3CL pro from SARS-CoV-2 using two complementary …
C Gorgulla, KMP Das, KE Leigh, M Cespugli… - Iscience, 2021 - cell.com
… -scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2. In this unprecedented structure-based virtual campaign, we screened roughly 1 billion …
… On the other hand, the structure available for the SARS-CoV-… in the discussion regarding virtualscreening and molecular … performed against SARSCoV-2 using virtualscreening and …
… search of SARSCoV-2 inhibitors, we become interested for the in silico-based virtualscreening of … for SARSCoV-2 inhibitors having good binding affinity towards the spike glycoprotein. …
… SARS-CoV-2 has caused severe disease … virtualscreening (VS) protocol in search of compounds that could inhibit the viral M pro . A library of >eight hundred compounds was screened …
… genetic similarity between SARS-CoV-2 and SARS-CoV, the … the main protease (Mpro) of SARS-CoV-2. The QSAR analysis … , QSAR-based virtualscreening, and molecular docking …
A Samad, A Ajmal, A Mahmood, B Khurshid… - Frontiers in Molecular …, 2023 - frontiersin.org
… In the current study, we employed different machine learning (ML) models for the virtual screening of phytochemicals against the 3CL PRO drug target in SARS-CoV-2. The active hits …