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Thrilled to share our preprint on structure-based discovery and optimization of SARS-CoV-2 macrodomain (Mac1) inhibitors. We present several low- to sub-micromolar inhibitors and atomic SAR thanks to >150 crystal structures!
biorxiv.org/content/10.110…
biorxiv.org/content/10.110…
Super proud and grateful to be part of an amazing team including scientists from the @BShoichet @fraser_lab @IvanAhelLab @Ashworth_SF @GestwickiLab @adamrenslo @chem4biology and @FrankvonDelft labs!
BIG shoutout to Galen (@fraser_lab) for soaking roughly 300 molecules and determining many many many many crystal structures at 1 Å resolution. All of which are about to be released in the PDB @buildmodels and fragalysis.diamond.ac.uk (Thanks @Darenfearon)
