publication . Article . Other literature type . 2021

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.

Christoph Gorgulla; Krishna PadmanabhaDas; Kendra E. Leigh; Marco Cespugli; Patrick D Fischer; Zi-Fu Wang; Guilhem Tesseyre; Shreya Pandita; Alec Shnapir; Anthony Calderaio; ...
Open Access English
  • Published: 01 Feb 2021
  • Publisher: iScience
  • Country: United Kingdom
Abstract
The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics and targeting multiple points in the viral life cycle could help tackle the current as well as future coronaviruses. Here we leverage our recently developed, ultra-large 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 molecules against each of 40 different target sites on 17 d...
Subjects
Medical Subject Headings: viruses
free text keywords: Article, Small-molecule inhibitors, SARS-CoV-2, COVID-19, coronavirus, in silico screening, drug discovery, structure-based virtual screening, Drugs, High-Performance Computing in Bioinformatics, Structural Biology, Virology, lcsh:Science, lcsh:Q, Cloud computing, business.industry, business, Viral life cycle, Coronavirus, medicine.disease_cause, medicine, Global health, Computer science, In silico, Computational biology, Drug discovery, Drug development, Virtual screening
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