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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection.

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第一作者： Austin,Clyde

第一单位： Argonne National Laboratory, Data Science and Learning Division, Chicago, Lemont, 60439, USA. aclyde@anl.gov.;Department of Computer Science, University of Chicago, Chicago, 60637, USA. aclyde@anl.gov.

作者： Austin,Clyde ^[1] ; Xuefeng,Liu ^[2] ; Thomas,Brettin ^[3] ; Hyunseung,Yoo ^[4] ; Alexander,Partin ^[4] ; Yadu,Babuji ^[2] ; Ben,Blaiszik ^[5] ; Jamaludin,Mohd-Yusof ^[6] ; Andre,Merzky ^[7] ; Matteo,Turilli ^[7] ; Shantenu,Jha ^[7] ; Arvind,Ramanathan ^[4] ; Rick,Stevens ^[3]

作者单位： Argonne National Laboratory, Data Science and Learning Division, Chicago, Lemont, 60439, USA. aclyde@anl.gov.;Department of Computer Science, University of Chicago, Chicago, 60637, USA. aclyde@anl.gov. ^[1] Department of Computer Science, University of Chicago, Chicago, 60637, USA. ^[2] Department of Computer Science, University of Chicago, Chicago, 60637, USA.;Argonne National Laboratory, Computing, Environment, and Life Sciences Directorate, Lemont, 60439, USA. ^[3] Argonne National Laboratory, Data Science and Learning Division, Chicago, Lemont, 60439, USA. ^[4] Argonne National Laboratory, Data Science and Learning Division, Chicago, Lemont, 60439, USA.;University of Chicago, Globus, Chicago, 60637, USA. ^[5] Los Alamos National Laboratory, Computer, Computational, and Statistical Sciences, Los Alamos, 87545, USA. ^[6] Department of Electrical and Computer Engineering, Rutgers University, Piscataway, 08854, USA.;Brookhaven National Laboratory, Computational Sciences Initiative, Upton, 11973, USA. ^[7]

医学主题词人类(Humans);人工智能(Artificial Intelligence);配体(Ligands);蛋白质类(Proteins)

DOI 10.1038/s41598-023-28785-9

PMID 36747041

发布时间 2023-09-18

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