Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

Table 3 Comparison of models for the CFSAN dataset

External validation using the FDA/CFSAN dataset (1399 structures)
	BAC	SEN	SPEC	PPV	NPV
SOHN	0.75	0.64	0.86	0.75	0.79
Random Forest	0.77	0.74	0.80	0.70	0.83
SVM	0.78	0.70	0.85	0.74	0.82
kNN	0.73	0.62	0.83	0.70	0.78
Decision Tree	0.74	0.62	0.87	0.74	0.78

Results for the confidential dataset. BAC = balanced accuracy, SEN = sensitivity, SPEC = specificity, PPV = positive predictivity, NPV = negative predictivity.

ISSN: 1758-2946