To best preserve 2D geometries of the generated children, the DW mmff94s+ force-field minimization algorithm was critical . DW docking ranked the children by unit-less relative negative values (the more negative, the higher affinities). From each parent, 3 consecutive runs generated thousands of unique best-fitting children molecules . The raw children *.dwar files permanently saved docking-scores, molecular weights, cLogP hydrophobicities, and cavity-children docked images. The *.dwar files labeled with their number of ligands and experiment name were filtered using a DW macro to exclude hundreds of children with remaining toxicities (Mutagenesis, Tumorigenicity, Reproductive interference, Irritant, and Nasty functions) .