Fig. 11
Analysis of protein–ligand ligand interaction in differences in 5-HT2A between top 10 de novo molecules optimised for 5-HT2A docking score, or top 10 molecules optimised for 5-HT2A vs D2 docking scores. a Protein–ligand interaction fingerprints of the reference co-crystallised ligand Risperidone, 5-HT2A docking objective, and 5-HT2A vs D2. b, c Example docked pose of one of the top 10 molecules from the above objectives respectively