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Table 3 Comparison of models for the CFSAN dataset

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

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