Fig. 3
Docking score comparison between Maestro and MOE preparations (for ACE bioactives). a Box plot illustrating the docking fitness (score) of Maestro and MOE prepared bioactives. The blue arrow points towards the bioactive that shows the maximum difference in docking fitness. b Scatter plot of the docking fitness of the respective bioactives prepared by Maestro vs. MOE preparation. The red dots represent 10 compounds for which the docking fitness deviates more strongly between the two preparation schemes. c 2D representation and the docking pose of the bioactive showing maximum difference in the docking fitness between the two preparations. The best pose of the Maestro-prepared ligand is colored purple, the best posed of the MOE-prepared ligand is colored green. The docking rank and score are presented for this bioactive as well