Our discovery of SARS-CoV-2 Macrodomain inhibitors is now published in @PNASNews!!!

🎯 160 hits identified through computational fragment-linking and virtual screening

💎 152 Xray crystal structures at atomic resolution

pnas.org/doi/10.1073/pn…
Here's a more detailed thread that we posted with the preprint:
It's exciting to see that Mac1 was chosen for the 3rd #CACHEChallenge hosted by @thesgconline, @aledmedwards, @mattschap. I hope this work will help all partitioning groups! Good luck!!!

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More from @GahbauerStefan

Jun 28, 2022
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…
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)
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