A critical overview of computational approaches employed for COVID-19 drug discovery

Author:

Muratov Eugene N.1,Amaro Rommie2ORCID,Andrade Carolina H.3,Brown Nathan4ORCID,Ekins Sean5,Fourches Denis6,Isayev Olexandr7,Kozakov Dima8,Medina-Franco José L.9ORCID,Merz Kenneth M.10,Oprea Tudor I.111213ORCID,Poroikov Vladimir14ORCID,Schneider Gisbert15ORCID,Todd Matthew H.16ORCID,Varnek Alexandre1718,Winkler David A.192021ORCID,Zakharov Alexey V.22,Cherkasov Artem23ORCID,Tropsha Alexander1ORCID

Affiliation:

1. UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA

2. University of California in San Diego, San Diego, CA, USA

3. Department of Pharmacy, Federal University of Goias, Goiania, GO, Brazil

4. BenevolentAI, London, UK

5. Collaborations Pharmaceuticals, Raleigh, NC, USA

6. Department of Chemistry, North Carolina State University, Raleigh, NC, USA

7. Department of Chemistry, Carnegie Melon University, Pittsburgh, PA, USA

8. Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA

9. Department of Pharmacy, National Autonomous University of Mexico, Mexico City, DF, Mexico

10. Department of Chemistry, Michigan State University, East Lansing, MI, USA

11. Department of Internal Medicine and UNM Comprehensive Cancer Center, University of New Mexico, Albuquerque, NM, USA

12. Department of Rheumatology and Inflammation Research, Gothenburg University, Sweden

13. Novo Nordisk Foundation Center for Protein Research, University of Copenhagen, Denmark

14. Institute of Biomedical Chemistry, Moscow, Russia

15. Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology, Zurich, Switzerland

16. School of Pharmacy, University College of London, London, UK

17. Department of Chemistry, University of Strasbourg, Strasbourg, France

18. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Japan

19. Monash Institute of Pharmaceutical Sciences, Monash University, Melbourne, VIC, Australia

20. School of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Australia

21. School of Pharmacy, University of Nottingham, Nottingham, UK

22. National Center for Advancing Translational Science, Bethesda, MD, USA

23. Vancouver Prostate Centre, University of British Columbia, Vancouver, BC, Canada

Abstract

We cover diverse methodologies, computational approaches, and case studies illustrating the ongoing efforts to develop viable drug candidates for treatment of COVID-19.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

National Institutes of Health

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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