Turning high-throughput structural biology into predictive inhibitor design
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Saar KL, McCorkindale W, Fearon D, Boby M, Barr H, Ben-Shmuel A, COVID Moonshot Consortium, London N, von Delft F, Chodera JD, Lee AA
PNAS 120:e2214168120, 2023 [DOI]
We demonstrate how potent inhibitors can be predicted from high-throughput structural biology, demonstrating this approach against the SARS-CoV-2 main viral protease (Mpro).