Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay.

ABSTRACT: The COVID-19 pandemic caused by SARS-CoV-2 is an unprecedentedly significant health threat, prompting the need for rapidly developing antiviral drugs for the treatment. Drug repurposing is currently one of the most tangible options for rapidly developing drugs for emerging and reemerging viruses. In general, drug repurposing starts with virtual screening of approved drugs employing various computational methods. However, the actual hit rate of virtual screening is very low, and most of the predicted compounds are false positives. Here, we developed a strategy for virtual screening with much reduced false positives through incorporating predocking filtering based on shape similarity and postdocking filtering based on interaction similarity. We applied this advanced virtual screening approac

SUBMITTER: Jang WD 

PROVIDER: S-EPMC8325362 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature