articleMolecular InformaticsMar 12, 2020BRONZE OA

Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

ATAnh‐Tien TonFGFrancesco GentileMHMichael HsingFBFuqiang BanACArtem Cherkasov

University of British Columbia

PubMed
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Abstract

The recently emerged 2019 Novel Coronavirus (SARS-CoV-2) and associated COVID-19 disease cause serious or even fatal respiratory tract infection and yet no approved therapeutics or effective treatment is currently available to effectively combat the outbreak. This urgent situation is pressing the world to respond with the development of novel vaccine or a small molecule therapeutics for SARS-CoV-2. Along these efforts, the structure of SARS-CoV-2 main protease (Mpro) has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. Recently, our group has developed a novel deep learning platform - Deep Docking (DD) which provides fast prediction of docking…

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Topics & keywords

Topics
Keywords
  • Docking (animal)
  • Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
  • Virtual screening
  • Coronavirus disease 2019 (COVID-19)
  • Drug discovery
  • Protease
  • Coronavirus
  • Computational biology
UN Sustainable Development Goals
  • Good health and well-being
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