Usually, 50 to 150 generations (500-2000 unique children molecules) were automatically generated per parent molecule reaching ~ 0.7 to 0.9 fitness to the multiple criteria. The raw results were saved as *.dwar files for storage of the complete evolutionary data including fitness evolution and cavity-complex images. The raw children data were then filtered by excluding predicted high and low toxic DW chemical properties (mutagenesis, tumorigenicity, reproductive interference, irritant, and nasty functions). The toxic-filtered children were saved as both *.dwar and special *.sdf (vs3) files maintaining all evolutionary information including the 3D protein cavity docked to children ligand conformers for more detailed visualization in PyMol (using its split_states command) .