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Stefan Gahbauer Profile picture
Stefan Gahbauer
@GahbauerStefan
Principal Scientist | Deep Apple Therapeutics | #CompChem | #CompBio | Drug Discovery | Docking | Molecular Dynamics | GPCRs
Jan 4, 2023 • 4 tweets • 5 min read
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… Big thanks to all co-authors including Galen, @fraser_lab, @BShoichet, @chem4biology, @matteoferla, @FrankvonDelft, @_MarionSchuller, @IvanAhelLab, @Ashworth_SF, @adamrenslo, @ysmoroz and @EnamineLtd.
Jun 28, 2022 • 10 tweets • 7 min read
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!