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Figure 10 | Journal of Cheminformatics

Figure 10

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

Figure 10

Extrapolation from one aryl-amine data set to another: cross-set performance. Comparison of the performance obtained when a PLS (1-component) model is fitted using all of the data in Set A and used to predict Set B (left plot, solid red line) to that obtained when fitting to the data in Set B and using that model to predict the data in Set A (right plot, solid orange line). The performance for the training set is also shown in dashed lines and the performance of using only the nitrenium formation energy is shown with a dot-dashed line.

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