High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.

Austin Clyde Stephanie Galanie Daniel W. Kneller Heng Ma Yadu N. Babuji Ben Blaiszik Alexander Brace Thomas S. Brettin Kyle Chard Ryan Chard Leighton Coates Ian T. Foster Darin Hauner Vilmos Kertesz Neeraj Kumar Hyungro Lee Zhuozhao Li André Merzky Jurgen G. Schmidt Li Tan Mikhail Titov Anda Trifan Matteo Turilli Hubertus Van Dam Srinivas C. Chennubhotla Shantenu Jha Andrey Kovalevsky Arvind Ramanathan Martha S. Head Rick Stevens

Published in: J. Chem. Inf. Model. (2022)

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