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. We discovered potent SARS-CoV-2 main protease inhibitors using synthesis-directed molecular design.
All Keywords
【초록키워드】 SARS-CoV-2, Antiviral, protease, SARS-CoV-2 main protease, COVID, molecular, inhibitor, Live virus, host proteases, biochemical, M pro, viral life cycle, de novo, develop, assays, 【제목키워드】 SARS-CoV-2 main protease, inhibitor, de novo,
【초록키워드】 SARS-CoV-2, Antiviral, protease, SARS-CoV-2 main protease, COVID, molecular, inhibitor, Live virus, host proteases, biochemical, M pro, viral life cycle, de novo, develop, assays, 【제목키워드】 SARS-CoV-2 main protease, inhibitor, de novo,