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Table 2 Comparison of AD methods applied to the test set of CAESAR BCF model

From: Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

Approach

IN AD

Q 2

OUTSIDE AD

All samples inside (no AD approach)

95

0.797

None

Proposed approach (Euclidean dist., k = 15)

91

0.803

33 61 82 83

Bounding box

95

0.797

None

PCA bounding box

93

0.804

33 40

Convex hull

73

0.789

3 7 9 13 18 33 34 36 37 38 39 40 41 43 51 56 61 72 79 91 92 94

Euclidean dist (95 percentile)

88

0.802

3 33 36 37 40 42 61

Mahalanobis dist (95 percentile)

89

0.791

18 43 54 61 83 91

Classical kNN (Euclidean dist., k = 5)

87

0.797

3 33 34 40 61 82 83 94

Fixed Gaussian kernel

85

0.794

3 24 33 34 40 61 82 83 91 94

Optimized Gaussian kernel

66

0.831

3 912 22 24 33 34 38 40 45 47 51 53 54 56 61 68 69 75 76 80 82 83 87 89 91 93 94 95

Variable Gaussian kernel (k = 15)

81

0.790

3 24 33 34 40 43 61 80 82 83 89 91 94 95

Adaptive Gaussian kernel

88

0.801

3 33 43 61 82 83 91

Fixed Epanechnikov kernel

87

0.799

3 33 40 43 61 83 91 94

Nearest neighbour density estimator (k = 15)

91

0.806

3 33 61 91