Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model Journal Article
| Authors: | Morris, A.; McCorkindale, W.; The COVID Moonshot Consortium; Drayman, N.; Chodera, J. D.; Tay, S.; London, N.; Lee, A. A. |
| Contributors: | Bruce Macdonald, H.; Rufa, D.; Wittmann, M.; Boby, M. L.; Glass, W. G. |
| Article Title: | 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. This journal is © The Royal Society of Chemistry. |
| Journal Title: | Chemical Communications |
| Volume: | 57 |
| Issue: | 48 |
| ISSN: | 1359-7345 |
| Publisher: | Royal Society of Chemistry |
| Date Published: | 2021-06-18 |
| Start Page: | 5909 |
| End Page: | 5912 |
| Language: | English |
| DOI: | 10.1039/d1cc00050k |
| PUBMED: | 34008627 |
| PROVIDER: | scopus |
| PMCID: | PMC8204246 |
| DOI/URL: | |
| Notes: | Article -- Export Date: 1 July 2021 -- Source: Scopus |
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