The ranking of the natural products library used for the VS is reported in Fig. . A nearly ideal Gaussian distribution of compounds can be observed when evaluating the ranking based on binding energy. Interestingly, the mean value of the curve is -8.4 kcal/mol, which corresponds to the average value obtained with the binders of the Validation set 1 and 2. Hence, based on the results of this dataset, 50% of the screened compounds could qualify as possible P-gp binders, according to Vina binding energies alone. The distribution of ligand efficiency values in the screened compounds is also bell-shaped, with the mean value being -0.33 kcal/mol, and 38% of the compounds having a ligand efficiency higher than -0.28 kcal/mol, which is the average ligand efficiency obtained with the binders of the Validation set 1 and 2.