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Table 4 Ligand-based and structure-based CoMSIA models along with percentage contribution of their descriptors

From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors

COMBINATIONS

q2

r2

r pred 2

F

C

SEE

SEP

1%

2%

3%

4%

5%

S+ES

0.714

0.927

 

150.91

6

0.524

1.038

37.1

62.9

_

_

_

S+H

0.728

0.935

 

171.61

6

0.493

1.014

42.9

57.1

_

_

_

S+D

0.681

0.89

 

95.284

6

0.645

1.096

62.5

37.5

_

_

_

S+A

0.756

0.941

 

190.33

6

0.47

0.959

55

45

_

_

_

S+D+A

0.727

0.936

 

171.69

6

0.493

1.015

42

34.7

23.3

_

_

ES+H

0.728

0.935

 

171.28

6

0.494

1.014

53.2

46.8

_

_

_

ES+D

0.69

0.912

 

122.84

6

0.576

1.082

70.6

29.4

_

_

_

ES+A

0.755

0.945

 

203.06

6

0.456

0.96

62.1

37.9

_

_

_

ES+D+A

0.713

0.938

 

178.42

6

0.484

1.041

50.8

28.8

20.4

_

_

H+D

0.692

0.917

 

130.07

6

0.561

1.078

68.2

31.8

_

_

_

H+A

0.745

0.942

 

193.39

6

0.466

0.98

59.7

40.3

_

_

_

H+S+ES

0.731

0.946

 

206.42

6

0.452

1.007

35.1

24.8

40.2

_

_

H+D+A

0.717

0.934

 

167.58

6

0.499

1.033

47

30.9

22.1

_

_

D+A

0.493

0.825

 

55.777

6

0.812

1.383

41

59

_

_

_

D+S+ES

0.707

0.932

 

161.84

6

0.507

1.051

23.3

27.7

49

_

_

A+S+ES

0.755

0.952

 

232.8

6

0.427

0.962

29.1

26.9

44

_

_

S+ES+D+A

0.732

0.948

 

214.79

6

0.444

1.005

21.9

37.7

22.6

17.8

_

S+H+D

0.718

0.936

 

173.05

6

0.491

1.032

32.7

43.8

23.5

_

_

S+H+A

0.766

0.952

 

234.85

6

0.425

0.939

30.2

40

29.9

_

_

ES+H+D

0.727

0.94

 

185.88

6

0.475

1.014

44

35

21

_

_

ES+H+A

0.761

0.953

 

238.73

6

0.422

0.949

40.5

33.2

26.3

_

_

H+D+S+ES

0.733

0.948

 

216.44

6

0.442

1.003

28

18.6

19.8

33.6

_

H+A+S+ES

0.762

0.958

 

272.47

6

0.396

0.948

27.2

21.5

19.5

31.8

_

S+H+D+A

0.747

0.949

 

220.3

6

0.438

0.977

25.1

33.6

23.5

17.8

_

ES+H+D+A

0.747

0.954

 

246.39

6

0.416

0.977

34.9

27.4

21.4

16.2

_

H+S+ES+D+A

0.751

0.958

0.93

270.35

6

0.398

0.97

22.8

16.5

28.2

18.1

14.4

Structure Based Model

H+S+ES+D+A

0.664

0.955

0.927

252.32

6

0.411

1.125

26.2

15.4

25.4

16.7

16.3

  1. Where: q2: cross validated correlation coefficient, r2: non-cross validated correlation coefficient, r pred 2 : prediction of external test set for validation, F Fischer test values, C optimal number of Components, SEE Standard Error of Estimation, SEP Standard Error of Prediction, %1-5: percentage contribution of descriptors in the field, respectively, S Steric field, ES Electrostatic field, H Hydrophobic descriptor, D hydrogen bond Donor field, and A hydrogen bond Acceptor field.