Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

Gahbauer, Stefan ; Correy, Galen J ; Schuller, Marion ; Ferla, Matteo P ; Doruk, Yagmur Umay ; Rachman, Moira ; Wu, Taiasean ; Diolaiti, Morgan ; Wang, Siyi ; Neitz, R Jeffrey ; Fearon, Daren ; Radchenko, Dmytro S ; Moroz, Yurii S ; Irwin, John J ; Renslo, Adam R ; Taylor, Jenny C ; Gestwicki, Jason E ; von Delft, Frank ; Ashworth, Alan ; Ahel, Ivan ; Shoichet, Brian K ; Fraser, James S

Proceedings of the National Academy of Sciences of the United States of America, 2023-01, Vol.120 (2)

eScholarship, University of California

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