Here we demonstrate the application of molscore for the design of different, drug discovery relevant objectives, with a focus on the generation of de novo Serotonin 5-HT2a receptor (from here on just 5-HT2A) ligands as a case study. This is a drug discovery relevant therapeutic target indicated in psychosis and substance-abuse with numerous antagonistic drugs marketed for their use as atypical antipsychoticswith the most recent being Lumateperone