Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning-Reference-Cited by-同舟云学术

Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning

Published:2020 Issue:44 Volume:11 Page:12036-12046
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Nguyen Duc Duy¹²³,Gao Kaifu¹⁴³,Chen Jiahui¹⁴³,Wang Rui¹⁴³,Wei Guo-Wei¹⁴³⁵⁴^ORCID

Affiliation:

1. Department of Mathematics

2. University of Kentucky

3. USA

4. Michigan State University

5. Department of Biochemistry and Molecular Biology

Abstract

By integrating algebraic topology and deep learning, we provide a reliable ranking of binding affinities, binding site analysis, and fragment decomposition for 137 SARS-CoV-2 main protease inhibitors.

Funder

Bristol-Myers Squibb

George Mason University

Michigan Economic Development Corporation

Pfizer

National Institutes of Health

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC04641H

Reference43 articles.

1. Phase III Double-blind, Placebo-controlled Study of AZD1222 for the Prevention of COVID-19 in Adults , 2020 , accessed September 15, 2020, https://clinicaltrials.gov/ct2/show/NCT04516746?term=NCT04516746&draw=2&rank=1

2. Statement on AstraZeneca Oxford SARS-CoV-2 vaccine, AZD1222, COVID-19 vaccine trials temporary pause , 2020 , accessed September 15, 2020, https://www.astrazeneca.com/media-centre/press-releases/2020/statement-on-astrazeneca-oxford-sars-cov-2-vaccine-azd1222-covid-19-vaccine-trials-temporary-pause.html

3. Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission

4. ChEMBL web services: streamlining access to drug discovery data and utilities

5. The Protein Data Bank

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