The raw and fitted children data were saved as *.dwar files for storage of the complete co-evolution including docking-scores, chemical properties (molecular weights and LogP hydrophobicities), fitness values and cavity-children images. Before their use, the fitted children data were further filtered using a macro to exclude any remaining toxicities and/or nasty function fragment-containing children molecules (filtering for hundreds of mutagenesis, tumorigenicity, reproductive interference, irritant, and/or nasty functions) (Supplementary Material / NTNV.dwam and / Nasty_functions.dwar). The fitted children Special SD-files (*.sdf) were also saved as described in detail at Table . This saving method supplied *.sdf files maintaining the 3D protein cavity docked to children 3D conformers for visualization in PyMol (using its split_states command) and/or maximal preservation of their 2D geometries for optimal consensus docking.