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Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning

By Galen J. Correy, Moira M. Rachman, Takaya Togo, Stefan Gahbauer, Yagmur U. Doruk, Maisie G. V. Stevens, Priyadarshini Jaishankar, Brian Kelley, Brian Goldman, Molly Schmidt, Trevor Kramer, Dmytro S. Radchenko, Yurii S. Moroz, Alan Ashworth, Patrick Riley, Brian K. Shoichet, Adam R. Renslo, W. Patrick Walters, James Fraser¹

1. University of California-San Francisco