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

Table 6 Comparison of Kazius toxicophores with extracted ACTIVATING features

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	?	?	?	?	?

ISSN: 1758-2946