Issue 48, 2021

Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

Abstract

The SARS-CoV-2 main viral protease (Mpro) is an attractive target for antivirals given its distinctiveness from host proteases, essentiality in the viral life cycle and conservation across coronaviridae. We launched the COVID Moonshot initiative to rapidly develop patent-free antivirals with open science and open data. Here we report the use of machine learning for de novo design, coupled with synthesis route prediction, in our campaign. We discover novel chemical scaffolds active in biochemical and live virus assays, synthesized with model generated routes.

Graphical abstract: Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

Supplementary files

Article information

Article type
Communication
Submitted
05 Jan 2021
Accepted
04 May 2021
First published
06 May 2021
This article is Open Access
Creative Commons BY license

Chem. Commun., 2021,57, 5909-5912

Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

A. Morris, W. McCorkindale, T. C. M. Consortium, N. Drayman, J. D. Chodera, S. Tay, N. London and A. A. Lee, Chem. Commun., 2021, 57, 5909 DOI: 10.1039/D1CC00050K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements