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Figure 6 | Journal of Cheminformatics

Figure 6

From: An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

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).

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