High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor-Reference-Cited by-同舟云学术

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

Published:2021-11-18 Issue:1 Volume:62 Page:116-128
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Clyde Austin¹²³,Galanie Stephanie⁴³,Kneller Daniel W.⁵³^ORCID,Ma Heng¹³,Babuji Yadu²³,Blaiszik Ben¹³,Brace Alexander¹²³,Brettin Thomas⁶³,Chard Kyle²³,Chard Ryan¹²³,Coates Leighton⁵³^ORCID,Foster Ian¹²³,Hauner Darin⁷³,Kertesz Vilmos⁴³^ORCID,Kumar Neeraj⁷³^ORCID,Lee Hyungro⁸³,Li Zhuozhao¹²³,Merzky Andre⁸³,Schmidt Jurgen G.⁹³,Tan Li⁸³,Titov Mikhail⁸³,Trifan Anda¹⁰³,Turilli Matteo⁸¹¹³,Van Dam Hubertus¹¹³,Chennubhotla Srinivas C.¹²³,Jha Shantenu⁸¹¹³,Kovalevsky Andrey¹³³^ORCID,Ramanathan Arvind¹³^ORCID,Head Martha S.¹⁴³,Stevens Rick²⁶³

Affiliation:

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

2. Department of Computer Science, University of Chicago, Chicago, Illinois 60615, United States

3. National Virtual Biotechnology Laboratory, Washington, District of Columbia 20585, United States

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

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

6. Computing Environment and Life Sciences Directorate, Argonne National Laboratory, Lemont, Illinois 60439, United States

7. Computational Biology Group, Biological Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

8. Department of Electrical and Computer Engineering, Rutgers University, Piscataway, New Jersey 08854, United States

9. Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

10. University of Illinois at Urbana-Champaign, Champaign, Illinois 61820, United States

11. Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States

12. Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

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

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

Funder

U.S. Department of Energy

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.1c00851

Reference65 articles.

1. Oxford–AstraZeneca COVID-19 vaccine efficacy

2. Evolution of the COVID-19 vaccine development landscape

3. COVID-19: immunopathology and its implications for therapy

4. An Update on Current Therapeutic Drugs Treating COVID-19

5. Drug Design Targeting the Main Protease, the Achilles Heel of Coronaviruses

Cited by 64 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?;Drug Discovery Today;2024-10

2. From docking to dynamics: Unveiling the potential non-peptide and non-covalent inhibitors of Mpro from natural products;Computers in Biology and Medicine;2024-10

3. Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations;Journal of Chemical Theory and Computation;2024-09-03

4. Progress in Research on Inhibitors Targeting SARS-CoV-2 Main Protease (M^pro);ACS Omega;2024-08-02

5. 3-chymotrypsin-like protease in SARS-CoV-2;Bioscience Reports;2024-08