Submission Details
Molecule(s):
CN1CCCc2c(O)cc(S(N)(=O)=O)cc21
Design Rationale:
We used DeepFrag (doi:10.1039/d1sc00163a), a deep convolutional neural network for lead optimization, to add a predicted optimizing moiety (a hydroxyl group) to a crystallographic fragment known to bind Mpro (compound Z1367324110; PDB 5R81). See Figure 5B 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.