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Table 3 Fitness and predicted activity data for test and training set of compounds

From: Pharmacophore generation and atom-based 3D-QSAR of N-iso-propyl pyrrole-based derivatives as HMG-CoA reductase inhibitors

Serial numbers

Ligand name

QSAR set

Activity

PLS factors

Predicted activity

Pharm set

Fitness

1

228583

Training

4.427

4

4.49

Inactive

1.61

2

228954

Training

4.932

4

4.85

Inactive

1.6

3

228955

Training

6.523

4

6.67

Active

2.33

4

249273

Training

5.469

4

5.53

 

2.85

5

249724

Training

6.097

4

6.31

Active

2.85

6

249884

Training

4.921

4

5.2

Inactive

2.85

7

250088

Training

5.18

4

5.18

 

1.58

8

250090

Training

4.699

4

4.57

Inactive

1.57

9

250317

Training

6.523

4

6.5

Active

2.32

10

250500

Training

4.824

4

4.88

Inactive

2.36

11

250707

Training

5.42

4

5.41

 

2.79

12

250749

Training

6.155

4

6.19

Active

2.79

13

250953

Training

5.538

4

5.5

 

2.29

14

251499

Training

5.921

4

5.76

 

2.67

15

389216

Training

5.538

4

5.47

 

2.53

16

389217

Training

4.785

4

4.78

Inactive

2.2

17

389442

Training

5.523

4

5.57

 

2.55

18

391002

Training

5.523

4

5.43

 

2.62

19

394937

Training

5.745

4

5.78

 

2.8

20

398239

Training

5.824

4

5.76

 

2.87

21

398551

Training

6.222

4

6.3

Active

2.37

22

399313

Training

6.097

4

6.11

Active

2.98

23

399315

Training

5.745

4

5.59

 

2.19

24

399360

Training

4.907

4

5

Inactive

1.51

25

399771

Training

5.056

4

5.2

 

2.86

26

400560

Training

5.585

4

5.6

 

2.89

27

400874

Training

6.699

4

6.46

Active

2.89

28

400973

Training

6.398

4

6.06

Active

2.75

29

401293

Training

5.658

4

5.73

 

1.5

30

403127

Training

5.854

4

5.8

 

2.3

31

437774

Training

6.523

4

6.65

Active

2.3

32

228528

Test

5.721

4

5.62

 

2.53

33

228667

Test

5.018

4

5.22

 

1.64

34

249906

Test

5.921

4

6.06

 

2.9

35

387514

Test

5.456

4

5.58

 

2.4

36

389002

Test

5.745

4

5.95

 

2.34

37

389441

Test

4.857

4

4.78

Inactive

2.19

38

389443

Test

5.328

4

4.68

 

1.62

39

398240

Test

6.097

4

5.85

Active

3

40

399773

Test

6.523

4

6.06

Active

2.29

41

400747

Test

6.155

4

5.76

Active

2.78

42

438662

Test

4.777

4

4.9

Inactive

2.22

43

438694

Test

5.523

4

5.74

 

2.39