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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.

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第一作者: Rajendra P,Joshi
第一单位: Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
作者单位: Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States. [1] Elson S. Floyd College of Medicine, Department of Nutrition and Exercise Physiology, Washington State University, Spokane, Washington 99202, United States. [2] Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.;National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States. [3] National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.;Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.;Department of Process Research and Development, Merck & Co., Inc., 126 E. Lincoln Avenue, Rahway, New Jersey 07065, United States. [4] National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.;Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States. [5] Regional Biocontainment Laboratory, The University of Tennessee Health Science Center, Memphis, Tennessee 38105, United States. [6] National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.;Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States. [7] Regional Biocontainment Laboratory, The University of Tennessee Health Science Center, Memphis, Tennessee 38105, United States.;Institute for the Study of Host-Pathogen Systems, University of Tennessee Health Science Center, Memphis, Tennessee 38103, United States.;Department of Microbiology, Immunology and Biochemistry, University of Tennessee Health Science Center, Memphis, Tennessee 38103, United States. [8] Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.;Elson S. Floyd College of Medicine, Department of Nutrition and Exercise Physiology, Washington State University, Spokane, Washington 99202, United States. [9] Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.;National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States. [10] National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States.;Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.;Center for Research Acceleration by Digital Innovation, Amgen Research, Thousand Oaks, California 91320, United States. [11]
DOI 10.1021/acs.jcim.2c01377
PMID 36808989
发布时间 2023-08-29
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Journal of chemical information and modeling

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