Figure 6

ROC curve for using the single parameter nitrenium formation energy for aryl-amine sets A and B. Using the reaction energy for nitrenium intermediate formation (RNH₂ → RNH:⁺ + H^-) as a cutoff (labeled by shapes as indicated in the legend) for Novartis and External aryl-amines for the subsets with MW < 250 g/mol (solid line) and 250 < MW < 500 g/mol (dashed line).