Submission Details


Design Rationale:

These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules.

Other Notes:

No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors.