5-HT2A vs D2 -As a proxy for selective binding affinity compared to a closely related offtarget, the docking score of 5-HT2A is improved (i.e., minimised) as described above and the docking score of D2 is worsened (i.e., maximised) using the same protocol as above but using the D2 co-crystal structure also bound to Risperidone (PDB: 6CM4). Th D2 distributions relative to the beginning of optimisation (see Figure ). This will be in large part due to the close similarity between the binding pockets and binding mode of Risperidone. In fact, the 3,771 real 5-HT2A ligands show very limited differences in their docking score distributions between 5-HT2A and D2. In this example, the molscore GUI (Figure ) was then used to select and visualise the best de novo molecules generated. Aggregate scores were re-computed (as the fully range of docking score is now known) but with the additional QED parameter with a weight of 1. For example, the top molecule has been exported via a clickable button to PyMol for visualisation (Figure ) in comparison to the reference pose of Risperidone (Figure ). In this case, the de novo molecule has a cationic piperazine making the required interaction with the D155 3x32 residue conserved in aminergic receptors ,