A new article co-authored by Chemspace CEO Yurii Moroz is out! 


The work is dedicated to the structure-based discovery of SARS-CoV-2 Macrodomain inhibitors. Applying computational fragment-linking and virtual screening combined with X-ray crystallography, the authors identified 160 inhibitors and obtained >150 crystal structures at atomic resolution. 
This work is very significant because the conserved macrodomain enzyme (Mac1) is critical for pathogenesis and lethality. Before this work, there were no well-validated inhibitors for this protein. 
Check out the full text here!

We want to thank all the collaborators for their hard work! 
Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro S. Radchenko, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser

 

Chemspace | Structure-based discovery of SARS-CoV-2 Macrodomain inhibitors | article co-authored by Chemspace CEO Yurii Moroz