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Table 3 Correlation matrix of quantum mechanics parameters for Set A and the single-parameter ROC AUC performance.

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

  1 2 3 4 5 6 7 8 9 10 AUC
1. NitFormE (Eq. 1) 1 1.0 1.0 0.8 -0.2 -0.8 -0.3 0.3 0.9 -0.3 0.74
2. NitFormE (Eq. 2) 1.0 1 1.0 0.8 -0.2 -0.8 -0.3 0.3 0.9 -0.3 0.73
3. NitFormE (Eq. 3) 1.0 1.0 1 0.7 -0.2 -0.8 -0.3 0.3 0.9 -0.3 0.73
4. RadicalFormE (Eq. 4) 0.8 0.8 0.7 1 0.0 -0.5 -0.2 0.2 0.7 -0.3 0.68
5. Anion Form. E. (Eq. 5) -0.2 -0.2 -0.2 0.0 1 0.4 0.8 0.6 0.1 0.2 0.60
6. AM1 HOMO E -0.8 -0.8 -0.8 -0.5 0.4 1 0.5 -0.3 -0.7 0.4 0.74
7. AM1 LUMO E -0.3 -0.3 -0.3 -0.2 0.8 0.5 1 0.7 -0.1 0.2 0.60
8. HOMO-LUMO E 0.3 0.3 0.3 0.2 0.6 -0.3 0.7 1 0.5 -0.1 0.56
9. Nitrenium Charge 0.9 0.9 0.9 0.7 0.1 -0.7 -0.1 0.5 1 -0.2 0.66
10. Expermental Ames (Ames+ = 1) -0.3 -0.3 -0.3 -0.3 0.2 0.4 0.2 -0.1 -0.2 1  
  1. See Additional file 1, Figure S3 for a graphical representation of the ROC curves.