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Figure 13 | Journal of Cheminformatics

Figure 13

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

Figure 13

ROC curve performance for models on all-substructure data sets. The left plot shows the performance of the default TopKat Ames mutagenicity model on Sets C (orange), D (red), E (green), and F (black) as well as the performance for particular substructures in all sets (blue): nitroaromatics (purple), aryl-amines (brown), or polyaromatic (gray). Dotted lines for Sets C and D show performance after removing these substructures. The center plot shows the out-of-bag performance of random forest models built on Sets C (orange), D (red), and E (green) and the global model (blue) when they are used as the training set. The right plot shows the Set C, D, or E subsets of the global out-of-bag performance (blue) of a random forest model built on all of the data.

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