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Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.

Scientific reports 33230180
COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is the vital molecular target against the SAR...
Anti-HIV Agents Antiviral Agents Cheminformatics Coronavirus 3C Proteases COVID-19 COVID-19 Drug Treatment Deep Learning Drug Evaluation, Preclinical Drug Repositioning HIV-1 Humans Infectious bronchitis virus Molecular Docking Simulation Molecular Dynamics Simulation Protease Inhibitors SARS-CoV-2
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