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Table 4 Relative enrichment factors and chemotype discovery of pharmacophore-based approaches and the 4D FAPOA.

From: 4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

 

TopPPHist

Flexophore

4D FAPOA

target

REF1%

Chem1%

REF1%

Chem1%

REF1%

Chem1%

ACE

65.01

8

75.84

8

75.84

5

AChe

57.54

4

55.04

3

57.53

4

ADA

0.0

0

0.0

0

41.41

1

ALR2

9.79

1

9.79

1

19.59

1

AmpC

74.35

1

86.74

1

99.13

1

AR

44.4

2

27.32

1

68.19

1

CDK2

23.52

4

23.52

3

41.94

4

COMT

20.88

1

20.88

1

62.63

1

COX-1

21.39

1

64.17

4

64.1

4

COX-2

69.66

9

96.79

7

99.16

13

DHFR

96.86

4

91.03

9

91.16

6

EGFr

70.56

2

73.6

12

97.14

13

ERagonist

45.66

2

41.86

5

72.05

3

ERantagonist

47.07

2

26.9

2

47.07

1

FGFr1

0.0

0

12.92

0

10.71

4

FXa

5.1

1

23.78

4

8.49

2

GART

10.99

0

10.99

0

10.88

0

GPB

72.99

3

36.5

3

96.7

3

GR

26.47

1

26.47

3

36.36

3

HIVPR

4.78

0

4.78

0

0.0

0

HIVRT

38.49

2

38.49

3

38.41

2

HMGR

66.05

1

99.08

2

99.14

2

HSP90

99.6

2

69.72

2

98.43

2

InhA

86.52

5

95.47

6

95.47

6

MR

0.0

0

0.0

0

77.04

1

NA

31.2

1

20.8

1

57.2

1

P38

0.0

0

22.27

1

20.85

1

PARP

7.22

1

14.43

2

0.0

0

PDE5

58.45

2

58.45

1

96.85

3

PNP

28.14

2

93.81

4

55.3

3

PPAR γ

87.28

0

96.63

0

87.45

0

PR

0.0

0

9.45

1

37.45

1

RXR α

12.99

1

77.92

1

51.95

1

SAHH

58.01

1

36.26

1

79.77

1

SRC

1.96

1

0.0

0

7.72

2

TK

32.86

1

54.76

2

43.81

1

trypsin

5.95

0

5.95

0

5.84

1

mean

37.34

1.78

43.31

2.54

55.48

2.65

avg. rank

2.35

2.30

2.04

1.93

1.61

1.80

  1. Relative enrichment factors and number of discovered chemotypes of two different pharmacophore-based approaches and the 4D FAPOA. The last two rows contain the mean value and the average rank of the corresponding approach. Bold values indicate the best result with respect to the target and metric.