The MED energy correlates with the available activity data from Spinks et al. for I derivatives with a 3 or 4-substituted phenyl (Fig. and Tab. S6 in SI, R 2 = 0.76), which suggests that these modelled moieties may adopt a similar binding mode as in the previous compound series , and also validates the model. Due to the rather hydrophobic character of the analyzed interactions, the D as energy dominates the MED energy value (ranging from ∼ -80 to ∼ -20 kcal/mol, Fig. ), whereas E