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A well\u2010precedented drug target is the main viral protease (M\n                    <jats:sup>Pro<\/jats:sup>\n                    ), which is targeted by an approved drug and by several investigational drugs. Emerging viral resistance has made new inhibitor chemotypes more pressing. Adopting a structure\u2010based approach, we docked 1.2 billion non\u2010covalent lead\u2010like molecules and a new library of 6.5 million electrophiles against the enzyme structure. From these, 29 non\u2010covalent and 11 covalent inhibitors were identified in 37 series, the most potent having an IC\n                    <jats:sub>50<\/jats:sub>\n                    of 29 and 20\u2009\u03bcM, respectively. Several series were optimized, resulting in low micromolar inhibitors. Subsequent crystallography confirmed the docking predicted binding modes and may template further optimization. While the new chemotypes may aid further optimization of M\n                    <jats:sup>Pro<\/jats:sup>\n                    inhibitors for SARS\u2010CoV\u20102, the modest success rate also reveals weaknesses in our approach for challenging targets like M\n                    <jats:sup>Pro<\/jats:sup>\n                    versus other targets where it has been more successful, and versus other structure\u2010based techniques against M\n                    <jats:sup>Pro<\/jats:sup>\n                    itself.\n                  <\/jats:p>","DOI":"10.1002\/pro.4712","type":"journal-article","created":{"date-parts":[[2023,6,24]],"date-time":"2023-06-24T21:37:41Z","timestamp":1687642661000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":39,"title":["Large library docking for novel\n                    <scp>SARS\u2010CoV<\/scp>\n                    \u20102 main protease non\u2010covalent and covalent 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