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
en En
| MEDLINE
| ID: mdl-34008627
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.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Antivirales
/
Inhibidores de Cisteína Proteinasa
/
Proteasas 3C de Coronavirus
/
SARS-CoV-2
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Chem Commun (Camb)
Asunto de la revista:
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
Estados Unidos