Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2
S. Gahbauer, G. J. Correy, M. Schuller, M. P. Ferla, Y. U. Doruk, M. Rachman, T. Wu, M. Diolaiti, S. Wang, J. Neitz, D. Fearon, D. S. Radchenko, Y. Moroz, J. J. Irwin, A. R. Renslo, , J. S. Fraser
The paper computationally designs and experimentally validates potent inhibitors of the SARS-CoV-2 Nsp3 Macrodomain, identifying 160 ligands and 152 crystal structures with submicromolar affinity.
bioRxiv · Jun 27, 2022Biophysics