Author: Morris, Aaron; McCorkindale, William; Consortium, The COVID Moonshot; Drayman, Nir; Chodera, John D.; Tay, SavaÅŸ; London, Nir; Lee, Alpha A.
Title: Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model Cord-id: i8x5v7bj Document date: 2021_5_6
ID: i8x5v7bj
Snippet: The SARS-CoV-2 main viral protease (M(pro)) 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 biochemic
Document: The SARS-CoV-2 main viral protease (M(pro)) 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.
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