Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model.
Chem Commun (Camb)
; 57(48): 5909-5912, 2021 Jun 15.
Article
in English
| MEDLINE | ID: covidwho-1233726
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.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Cysteine Proteinase Inhibitors
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Type of study:
Prognostic study
Language:
English
Journal:
Chem Commun (Camb)
Journal subject:
Chemistry
Year:
2021
Document Type:
Article
Affiliation country:
D1cc00050k
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