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Table 4 Performance of prediction methods.

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

Model   Set A, Training Set A, Test Set B, Training Set B, Test
PLS with NitFormE PC1 0.76 ± 0.02 0.63 ± 0.08 0.80 ± 0.02 0.78 ± 0.05
  PC2 0.88 ± 0.03 0.56 ± 0.09 0.83 ± 0.01 0.80 ± 0.04
PLS without NitFormE PC1 0.76 ± 0.02 0.62 ± 0.08 0.80 ± 0.02 0.79 ± 0.05
  PC2 0.89 ± 0.02 0.54 ± 0.09 0.84 ± 0.01 0.80 ± 0.04
Nitrenium Formation Energy Alone   0.72 ± 0.04 0.71 ± 0.09 0.78 ± 0.02 0.77 ± 0.05
Random Forest with NitFormE    0.62 ± 0.01   0.855 ± 0.003
Random Forest without Nitrenium Formation Energy    0.61 ± 0.01   0.851 ± 0.003
  1. A single-parameter nitrenium formation energy as a model is compared to PLS and random forest models with and without the nitrenium formation energy parameter.