41da609c519d77b29be442f8c1105647-Supplemental.pdf

To show that the larger library allows our model to generate more unique molecules, we provide quality scores of our model (FREED(PE)) trained with the small library and the large, unfiltered libraryinTable2andTable3. Lastly, for 5ht1b, the scaffold and the generated molecule are docked in different binding sites. Since the generated molecule of 5ht1b is twice the size of the 5ht1b scaffold, we assume that the generated molecule could not fit in the originalbindingpocket. In this experiment, we tested our model's performance on the larger action space. We constructed a fragment library of 350 fragments and a fragment library of 1k fragments and trained our model on both libraries.