The raw results were saved as *.dwar files for storage of the complete evolutionary data. The raw children data were then filtered by excluding predicted high and low toxic DW properties (mutagenesis, tumorigenicity, reproductive interference, irritant, and nasty functions) and saved as *.dwar and special *.sdf (vs3) files, maintaining evolutionary information using a home-made DW Macro (Supplementary information -toxicprediction.dwam). Toxic-filtered children saved as special *.sdf (vs3) files maintaining the 3D protein cavity docked to children ligand conformers can be opened in PyMol using its split-states command (details at the DataWarrior forum beginning on February 3th, 2023, ).