Top-lead NTN children were selected by plotting DW versus ADV docking-scores (not shown) and by PyMol selecting those predicting docking to their binding cavities from their 10 ADV top-leads (included into the Supplementary Material *.pse files). Nevertheless, most of the 10 top-leads mapped to their crystallographic binding cavities (Figure , green) similarly to their parents (Figure ). These high level of preservations were possible due to the DW particular mmff94s+ force-field. Thus, mmff94s+ minimization preserved most of the children molecular geometries. In contrast, other force-field methods like gaff, mmff94, uff, and/or ghemical, only preserved ~ 50 % of the initial children molecular geometries, as evidenced by InChiKeys comparisons (not shown).