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

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

doi:10.1021/acs.jcim.1c00851

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

Journal Article · Thu Nov 18 04:00:00 EST 2021 · Journal of Chemical Information and Modeling

DOI:https://doi.org/10.1021/acs.jcim.1c00851· OSTI ID:1831317

Clyde, Austin ^[1]; Galanie, Stephanie ^[2]; ^[3]; Ma, Heng ^[4]; Babuji, Yadu ^[5]; Blaiszik, Ben ^[4]; Brace, Alexander ^[1]; Brettin, Thomas ^[6]; Chard, Kyle ^[5]; Chard, Ryan ^[1]; ^[3]; Foster, Ian ^[1]; Hauner, Darin ^[7]; ^[2]; ^[7]; Lee, Hyungro ^[8]; Li, Zhuozhao ^[1]; Merzky, Andre ^[8]; Schmidt, Jurgen G. ^[9]; Tan, Li ^[8] more »

Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States, Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
University of Illinois at Urbana-Champaign, Champaign, Illinois 61820, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States, Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States
Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States, Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States, National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States

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Sponsoring Organization:: USDOE

OSTI ID:: 1831317

Alternate ID(s):: OSTI ID: 1839395
OSTI ID: 1840207
OSTI ID: 1841104
OSTI ID: 1842310
OSTI ID: 1902336

Journal Information:: Journal of Chemical Information and Modeling, Journal Name: Journal of Chemical Information and Modeling Journal Issue: 1 Vol. 62; ISSN 1549-9596

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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

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