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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.
Afiliação
  • Clyde A; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Galanie S; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Kneller DW; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Ma H; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Babuji Y; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Blaiszik B; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Brace A; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Brettin T; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Chard K; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Chard R; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Coates L; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Foster I; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Hauner D; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Kertesz V; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Kumar N; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Lee H; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Li Z; Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Merzky A; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Schmidt JG; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Tan L; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Titov M; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Trifan A; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Turilli M; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Van Dam H; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Chennubhotla SC; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Jha S; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Kovalevsky A; Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States.
  • Ramanathan A; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
  • Head MS; Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Stevens R; National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States.
J Chem Inf Model ; 62(1): 116-128, 2022 01 10.
Article em En | MEDLINE | ID: mdl-34793155
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Inibidores de Proteases / COVID-19 Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
Adicionar na Minha BVS
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XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Inibidores de Proteases / COVID-19 Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos