AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2-Reference-Cited by-同舟云学术

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

Published:2023-02-21 Issue:5 Volume:63 Page:1438-1453
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Joshi Rajendra P.¹,Schultz Katherine J.¹,Wilson Jesse William¹^ORCID,Kruel Agustin¹^ORCID,Varikoti Rohith Anand¹^ORCID,Kombala Chathuri J.²,Kneller Daniel W.³⁴^ORCID,Galanie Stephanie⁴⁵⁶^ORCID,Phillips Gwyndalyn³⁴,Zhang Qiu³⁴,Coates Leighton⁴⁷^ORCID,Parvathareddy Jyothi⁸,Surendranathan Surekha⁸,Kong Ying⁸,Clyde Austin⁴⁹,Ramanathan Arvind⁴⁹^ORCID,Jonsson Colleen B.⁸¹⁰¹¹^ORCID,Brandvold Kristoffer R.¹²^ORCID,Zhou Mowei¹⁴^ORCID,Head Martha S.⁴¹²¹³,Kovalevsky Andrey³⁴^ORCID,Kumar Neeraj¹⁴^ORCID

Affiliation:

1. Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

2. Elson S. Floyd College of Medicine, Department of Nutrition and Exercise Physiology, Washington State University, Spokane, Washington 99202, United States

3. Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

4. National Virtual Biotechnology Laboratory, US Department of Energy, Washington, District of Columbia 20585, United States

5. Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

6. Department of Process Research and Development, Merck & Co., Inc., 126 E. Lincoln Avenue, Rahway, New Jersey 07065, United States

7. Second Target Station, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

8. Regional Biocontainment Laboratory, The University of Tennessee Health Science Center, Memphis, Tennessee 38105, United States

9. Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States

10. Institute for the Study of Host-Pathogen Systems, University of Tennessee Health Science Center, Memphis, Tennessee 38103, United States

11. Department of Microbiology, Immunology and Biochemistry, University of Tennessee Health Science Center, Memphis, Tennessee 38103, United States

12. Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

13. Center for Research Acceleration by Digital Innovation, Amgen Research, Thousand Oaks, California 91320, United States

Funder

Office of Science

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01377

Reference72 articles.

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3. FDA Approves First Treatment for COVID-19; U.S. Food & Drug Administration, 2020.

4. The race for antiviral drugs to beat COVID — and the next pandemic

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