Table 7

Ranges of the applicability score for the different combinations of ADE formulation, kernel and experiment

ADE

Kernel

Target

Training Set

Screening Set

Min

Max

Avg.

Min

Max

Avg.

KDE

OAK

Thrombin

0.70

0.87

0.82 ± 0.04

0.51

0.77

0.64 ± 0.08

Factor Xa

0.59

0.75

0.71 ± 0.02

0.47

0.72

0.60 ± 0.08

PDGFRβ

0.81

0.88

0.85 ± 0.02

0.54

0.70

0.62 ± 0.05

FlexOAK

Thrombin

0.69

0.86

0.81 ± 0.04

0.54

0.79

0.66 ± 0.08

Factor Xa

0.60

0.74

0.70 ± 0.02

0.53

0.69

0.61 ± 0.05

PDGFRβ

0.80

0.88

0.85 ± 0.02

0.54

0.68

0.61 ± 0.04

MARG

Thrombin

0.81

0.95

0.92 ± 0.03

0.57

0.91

0.74 ± 0.11

Factor Xa

0.74

0.94

0.91 ± 0.02

0.52

0.88

0.70 ± 0.11

PDGFRβ

0.92

0.96

0.95 ± 0.01

0.74

0.91

0.82 ± 0.05

wKDE

OAK

Thrombin

0.70

0.87

0.82 ± 0.04

0.51

0.79

0.65 ± 0.09

Factor Xa

0.59

0.76

0.71 ± 0.02

0.47

0.71

0.59 ± 0.07

PDGFRβ

0.81

0.88

0.85 ± 0.02

0.54

0.70

0.62 ± 0.05

FlexOAK

Thrombin

0.69

0.87

0.82 ± 0.04

0.54

0.79

0.66 ± 0.08

Factor Xa

0.60

0.74

0.71 ± 0.02

0.53

0.70

0.62 ± 0.05

PDGFRβ

0.80

0.89

0.85 ± 0.02

0.54

0.68

0.61 ± 0.04

MARG

Thrombin

0.80

0.96

0.93 ± 0.04

0.56

0.93

0.75 ± 0.12

Factor Xa

0.74

0.94

0.91 ± 0.02

0.52

0.87

0.69 ± 0.11

PDGFRβ

0.91

0.97

0.95 ± 0.01

0.72

0.91

0.82 ± 0.06

One-Class

OAK

Thrombin

-6.52

1.61

-0.33 ± 1.51

-15.70

-0.79

-8.25 ± 4.65

Factor Xa

-22.21

4.98

-0.90 ± 3.41

-55.36

-3.94

-29.65 ± 16.01

PDGFRβ

-1.14

0.92

0.0 ± 0.43

-17.08

-6.63

-11.86 ± 3.24

FlexOAK

Thrombin

-5.62

1.35

-0.37 ± 2.07

-16.87

-2.42

-9.65 ± 4.50

Factor Xa

-20.2.0

3.52

-0.96 ± 2.96

-38.80

-3.68

-21.24 ± 10.94

PDGFRβ

-1.41

0.61

-0.12 ± 0.47

-17.01

-8.46

-12.74 ± 2.66

MARG

Thrombin

-5.22

1.04

-0.35 ± 1.21

-20.82

-0.03

-10.42 ± 6.45

Factor Xa

-26.29

2.85

-0.77 ± 3.39

-27.55

0.00

-13.78 ± 8.55

PDGFRβ

-1.11

0.50

-0.01 ± 0.31

-9.56

-1.37

-5.47 ± 2.54

Fechner et al. Journal of Cheminformatics 2010 2:2   doi:10.1186/1758-2946-2-2