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Table 2 Receiver operating characteristic data obtained with no tether

From: Scoring functions and enrichment: a case study on Hsp90

Scoring Functions

GOLD rank

BestScore rank

 

% Actives

% Actives

 

10

20

30

50

AUC

10

20

30

50

AUC

GOLD

28

42

55

75

.705

25

41

57

76

.715

ChemScore

19

39

53

79

.704

21

35

58

84

.725

DOCK

23

37

50

73

.678

18

32

44

70

.654

PMF

1

8

16

41

.419

0

0

5

27

.364

BLEEP

19

35

50

69

.633

17

33

48

76

.666

Consensus

24

37

52

72

.681

21

33

51

74

.677

GOLD (normalised)

27

39

51

71

.674

25

41

54

74

.695

ChemScore (normalised)

15

29

44

67

.635

13

30

48

77

.677

DOCK (normalised)

27

41

53

77

.710

20

33

45

70

.653

PMF (normalised)

0

4

11

37

.385

0

0

4

21

.334

BLEEP (normalised)

17

29

45

64

.610

16

29

46

71

.648

Consensus (normalised)

28

43

59

78

.732

23

36

49

75

.682

  1. Retrieval of actives without using a tether. Percentages of actives corresponding to the top 10%, 20%, 30% & 50% of the screened library. The normalised scores were obtained by dividing by the number of heavy atoms to the power of 1/3. AUC is the area under the ROC curve.
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BMC Bioinformatics

ISSN: 1471-2105

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