BiophysicsScience AdvancesPeer-reviewed
✦ In-depth digest
Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning
G. J. Correy, Moira M. Rachman, Takaya Togo…·James S. Fraser
Shape-based fragment merging (FrankenROCS) with Thompson sampling over 22 billion molecules found neutral SARS-CoV-2 macrodomain inhibitors; analogs reached single-digit micromolar IC50, backed by 137 crystal structures.
28 citationstop 1%