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Table 6 Comparison of Kazius toxicophores with extracted ACTIVATING features

From: Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

Toxicophore Signal Performance
Kaizus name Count features Full Activating BAC SEN SPEC
Specific aromatic nitro 15 0.84 0.88 ? 0.95 ?
Specific aromatic amine 27 0.77 0.82 ? 0.90 ?
Aromatic nitroso 2 0.89 0.89 ? 1.00 ?
Alkyl nitrite 1 0.80 0.67 ? 1.00 ?
Nitrosamine 9 0.90 0.90 ? 0.98 ?
Epoxide 4 0.65 0.66 0.65 0.83 0.46
Aziridine 3 0.84 0.84 0.46 0.93 0.00
Azide 3 0.85 0.89 ? 0.99 ?
Triazene 1 0.78 0.88 0.75 1.00 0.50
Unsubstituted heteroatom-bonded-heteroatom 8 0.83 0.76 ? 0.89 ?
Aromatic hydroxylamine 2 0.79 0.77 0.50 1.00 0.00
Aliphatic halide 22 0.76 0.82   0.85  
Carboxylic acid halide 2 0.86 0.94 0.44 0.88 0.00
Nitrogen sulphur or mustard 1 1.00 1.00 ? 1.00 ?
Bay-region in Polycyclic aromatic hydrocarbons 1 0.80 0.82 0.64 0.94 0.34
K-region in Polycyclic aromatic hydrocarbons 1 0.80 0.82 0.64 0.94 0.34
Diazo 0 ? ? ? ? ?
Aromatic azo 0 ? ? ? ? ?
  1. ? refers to a value that could not be calculated.