A novelty check of the remaining 67 molecules was performed in PubChem, 39 ChEMBL27, SciFinder, 41 SureChEMBL 42 , and Reaxys compound databases. Of the 67 designs, 17 molecular structures corresponded to patented or otherwise known LXR agonists with EC50 values ranging from 0.2 nM to 2 µM. This result indicated that the deep learning model correctly captured the relevant molecular features for LXR binding and activation. For the remaining 51 de novo designs (Table ), no information on bioactivity for LXR was available. Of this compound set, 37 molecules were novel, 10 compounds were commercially available, and 4 were described in the PubChem database but were unavailable for purchase (Figure ). Overall, 41 compounds were selected for synthesis and three were purchased, while the remaining compounds were discarded due to unavailability or the high price of the respective building blocks.