Submission Details
Molecule(s):
Cc1nnc(CN2CC(F)=CC(c3ccnc4c3C(=O)N(C)C4)C2)s1
Design Rationale:
We used DeepFrag (doi:10.1039/d1sc00163a), a deep convolutional neural network for lead optimization, to add a predicted optimizing moiety to a crystallographic fragment known to bind Mpro (compound Z1619978933; PDB 5RGH). See Figure 5A from doi:10.1039/d1sc00163a.
Other Notes:
Confirming Mpro inhibition will have the added benefit of providing prospective validation of the DeepFrag approach. To date, validation has been retrospective.