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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.