Fig. 9
De novo optimisation of the third set of objectives designed by molscore by number of optimisation steps (left) with the equivalent score distribution for 3771 real 5-HT2A ligands (right). The dashed line represents the mean of the real ligand distribution and solid lines plus/minus one standard deviation from the mean. a The optimisation of the MPO score for 5-HT2A docking. b The optimisation of the MPO score for 5-HT2A vs D2. c, d The docking scores obtained during optimisation seen in (a) and (b) respectively. Note that due to the ‘moving goal post’ nature of max min normalisation, the ‘Score’ is not representative of underlying parameter optimisation and so docking score is also shown