In this experiment, we could consistently (200 out of 200 times) recover compound c as the optimal solution. Hence, we suppose that our approach does not contain compound c within the final set of molecules because this region of chemical space is not the most attractive for the applied BACE1 model. Our reported in silico solutions do contain the required scaffold and are predicted to have a higher potency, so they might possibly give useful new ideas to medicinal chemists working on BACE1 inhibitors with an iminopyrimidone scaffold. Step Objective Solubility Metabolic stability Permeability SA-Score QED Figure : Results for the best scoring (dscore) particle in the swarm over the course of optimization for 200 steps averaged over 100 runs for the three different optimization tasks. In addition to the objective (dscore) that is optimized, the average predicted potency (pIC50 in nM) on both BACE1 and EGFR as well as the average scaled predicted solubility, metabolic stability, permeability, SA score and QED of the best scoring (dscore) particle is shown.