Deep Learning Coronavirus Cure

This is an original submission to the Coronavirus Deep Learning Competition hosted by Sage Health. The goal is to create a novel small molecule which can bind with the coronavirus, using deep learning techniques for molecule generation and PyRx to evaluate binding affinities.

Binding scores of leading existing drugs (HIV inhibitors) are around -10 to -11 (the more negative the score the better), and around -13 for the drug Remdesivir which recently entered clinical testing.

By combining a generative RNN model with techniques and principles from transfer learning and genetic algorithms, I was able to create several small-molecule candidates which achieved binding scores approaching -18.