Jump to main content
Jump to site search


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

Author affiliations

Abstract

COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought the most severe disruptions to societies and economies since the Great Depression. Massive experimental and computational research effort to understand and characterize the disease and rapidly develop diagnostics, vaccines, and drugs has emerged in response to this devastating pandemic and more than 130 000 COVID-19-related research papers have been published in peer-reviewed journals or deposited in preprint servers. Much of the research effort has focused on the discovery of novel drug candidates or repurposing of existing drugs against COVID-19, and many such projects have been either exclusively computational or computer-aided experimental studies. Herein, we provide an expert overview of the key computational methods and their applications for the discovery of COVID-19 small-molecule therapeutics that have been reported in the research literature. We further outline that, after the first year the COVID-19 pandemic, it appears that drug repurposing has not produced rapid and global solutions. However, several known drugs have been used in the clinic to cure COVID-19 patients, and a few repurposed drugs continue to be considered in clinical trials, along with several novel clinical candidates. We posit that truly impactful computational tools must deliver actionable, experimentally testable hypotheses enabling the discovery of novel drugs and drug combinations, and that open science and rapid sharing of research results are critical to accelerate the development of novel, much needed therapeutics for COVID-19.

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

Article information


Submitted
30 Jan 2021
First published
02 Jul 2021

This article is Open Access

Chem. Soc. Rev., 2021, Advance Article
Article type
Review Article

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

E. N. Muratov, R. Amaro, C. H. Andrade, N. Brown, S. Ekins, D. Fourches, O. Isayev, D. Kozakov, J. L. Medina-Franco, K. M. Merz, T. I. Oprea, V. Poroikov, G. Schneider, M. H. Todd, A. Varnek, D. A. Winkler, A. V. Zakharov, A. Cherkasov and A. Tropsha, Chem. Soc. Rev., 2021, Advance Article , DOI: 10.1039/D0CS01065K

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements