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Table 19 Win/loss counts for all random folds for extended similarites on DuD set ( α (0.0, 0.1); approach B1)

From: Improving structural similarity based virtual screening using background knowledge

 

     ECFP ext

     MCS ext

 

     1%

     5%

     10%

     1%

     5%

     10%

 

Win

Loss

Win

Loss

Win

Loss

Win

Loss

Win

Loss

Win

Loss

HMGR

102

8

110

0

110

0

48

7

51

4

55

0

ER

70

40

98

12

99

11

97

13

109

1

103

7

PPAR γ

93

17

78

32

86

24

94

16

90

20

77

33

P38 MAP

102

8

104

6

104

6

103

7

105

5

100

10

TK

96

14

99

11

92

18

96

14

97

13

99

11

FXa

101

9

100

10

94

16

104

6

100

10

100

10

ADA

91

19

89

21

109

1

81

18

96

3

84

15

DHFR

74

36

110

0

110

0

104

6

110

0

110

0

ACHE

93

17

100

10

101

9

96

14

105

5

101

9

COX-2

57

53

60

50

90

20

78

32

86

24

100

10

Sum

879

221

948

152

995

105

901

133

949

85

929

105

  1. Win/loss counts for all 110 random folds (10 repetitions * 11 αs) for extended similarites MCS ext and ECFP ext versus their base similarities MCS and ECFP for the receptor specific decoy sets DuD set at 1%, 5% and 10% of the database. The extension fingerprint is calculated from all ligands (approach B1).