Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro-Reference-Cited by-同舟云学术

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Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro

Published:2021-05-28 Issue:6 Volume:61 Page:2957-2966
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Zev Shani¹,Raz Keren¹,Schwartz Renana¹,Tarabeh Reem¹,Gupta Prashant Kumar¹^ORCID,Major Dan T.¹^ORCID

Affiliation:

1. Department of Chemistry and Institute for Nanotechnology & Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Israel

Funder

Israel Science Foundation

Israel ministry of science, technology, and space

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.1c00263

Reference99 articles.

1. Coronavirus Main Proteinase (3CL pro ) Structure: Basis for Design of Anti-SARS Drugs

2. Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases

3. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

4. SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model

5. Potent SARS-CoV-2 Direct-Acting Antivirals Provide an Important Complement to COVID-19 Vaccines

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3. Computational evaluation and benchmark study of 342 crystallographic holo-structures of SARS-CoV-2 Mpro enzyme;Scientific Reports;2024-06-20

4. Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 M^pro Inhibitors from Large Chemical Libraries;Journal of Chemical Information and Modeling;2024-03-12

5. Compromise in Docking Power of Liganded Crystal Structures of M^pro SARS-CoV-2 Surpasses 90% Success Rate;Journal of Chemical Information and Modeling;2024-02-26

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