Discovery of a novel family of SARS-CoV protease inhibitors by virtual screening and 3D-QSAR studies

KC Tsai, SY Chen, PH Liang, IL Lu… - Journal of medicinal …, 2006 - ACS Publications
SARS-CoV 3CL pro inhibitors by virtual screening and 3D-QSAR studies. Virtual (in silico)
screening … The present study aimed to design novel non-peptide inhibitors against SARS-CoV

Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2

R Yadav, M Imran, P Dhamija… - Journal of …, 2021 - Taylor & Francis
… The coronavirus disease-2019 caused by a novel SARS CoV-… target for drug discovery
against SARS CoV-2. Twenty-one … virtual screening studies including coronavirus screening

Virtual screening of immunomodulatory medicinal compounds as promising anti-SARS-COV-2 inhibitors

S Salman, FH Shah, J Idrees, F Idrees, S Velagala… - Future …, 2020 - Taylor & Francis
… are promising drug candidates for SARS-CoV-2, as they are … virtual screening method
to obtain promising inhibitors for these viral proteins that could be further utilized for SARS-CoV

Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

S Mahmud, MAR Uddin, GK Paul… - Briefings in …, 2021 - academic.oup.com
… We further used a virtual screening technique to shortlist the potent phytochemicals with
inhibiting the activity of SARS-CoV-2 M pro . Top hit molecules derived from these were then …

Ultralarge virtual screening identifies SARS-CoV-2 main protease inhibitors with broad-spectrum activity against coronaviruses

A Luttens, H Gullberg, E Abdurakhmanov… - Journal of the …, 2022 - ACS Publications
coronavirus replication in preparation for future outbreaks. We explored two virtual screening
strategies to find inhibitors of the SARS-CoV… to screen a diverse library of 235 million virtual

[HTML][HTML] Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection

C Dharmashekara, S Pradeep, SK Prasad… - Environmental …, 2021 - Elsevier
… -SARS-CoV-2 drug. At this juncture, we hope that our contribution towards drug repurposing
against target SARS-CoV-2 … against target SARS-CoV-2 proteins using bioinformatics tools. …

Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks

M Hofmarcher, A Mayr, E Rumetshofer, P Ruch… - arXiv preprint arXiv …, 2020 - arxiv.org
… severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) … -scale virtual screening for
small molecules that are potential CoV-2 … With ChemAI, we screened and ranked one billion …

Ligand and structure-based Virtual Screening Applied to the SARS-CoV-2 Main Protease: an In Silico Repurposing Study

WR Ferraz, RA Gomes, AL S Novaes… - Future medicinal …, 2020 - Taylor & Francis
… Materials & methods: Our virtual screening pipeline relies on the known 3D properties of
noncovalent ligands and features of crystalized complexes, applying consensus analyses in …

[HTML][HTML] Identification of potential antivirals against SARS-CoV-2 using virtual screening method

MR Rahman, A Banik, IM Chowdhury, EH Sajib… - Informatics in medicine …, 2021 - Elsevier
… drugs which target essential proteins of SARS-CoV-2, such as … Our present research focused
on virtual screening of a … were screened against the promising targets, namely SARS-CoV

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

Z Li, X Li, YY Huang, Y Wu, R Liu… - Proceedings of the …, 2020 - National Acad Sciences
… Here we report a virtual screening approach with … and its use in identifying drugs targeting
SARS-CoV-2 main protease (M … FEP-ABFE−based virtual screening of the existing drug library …