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Table 2 10-fold cross-validation results of selected classifiers built on the 4-class classification dataset

From: Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

Algorithm Descriptor set Accuracy (%) Kappa AUC
MultilayerPerceptron, training time = 600 MOE2D 55.3 0.39 0.81
MultilayerPerceptron, training time = 600 MACCS 59.0 0.44 0.79
K nearest neighbours, k = 5 MOE2D 60.2 0.46 0.80
K nearest neighbours, k = 5 MACCS 57.1 0.41 0.78
K nearest neighbours, k = 5 ECFP 54.7 0.40 0.80
RotationForest, iterations = 50 MOE2D 60.9 0.47 0.85
RotationForest, iterations = 50 MACCS 62.7 0.50 0.84
SVM with polynomial kernel MOE2D 57.1 0.42 0.78
SVM with polynomial kernel MACCS 62.7 0.49 0.80
SVM with polynomial kernel ECFP 70.2 0.60 0.84
RandomForest, 200 trees MOE2D 60.9 0.47 0.85
RandomForest, 200 trees MACCS 60.9 0.47 0.86
RandomForest, 200 trees ECFP 67.1 0.55 0.88
  1. When no results are shown for the descriptor set ECFP, it is because the computational time and/or memory needed were too large. In italic letters, the model that gives the best cross-validation results