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Table 4 Observed values and calculated values of pki according to different methods

From: QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors

No

pk i (obs)

pk i (pred)

MLR

MNLR

1

8.769

8.345

8.328

2

5.591

5.358

5.535

3*

7.259

7.916

8.045

4

8.677

8.838

9.037

5

8.522

8.695

8.261

6

8.795

9.272

9.197

7

9.284

9.383

9.036

8

8.853

8.629

8.514

9

6.823

7.021

7.510

10

8.699

8.694

8.595

11

7.508

7.429

6.996

12

8.677

7.880

8.171

13

7.832

8.143

8.186

14

8.568

8.838

9.024

15

8.958

8.838

9.024

16

7.284

7.824

7.648

17

8.522

8.192

8.241

18

6.943

7.664

7.010

19

7.494

7.852

7.486

20*

8.080

8.481

8.772

21*

6.600

8.211

8.299

22

6.939

7.623

7.309

23*

9.619

9.235

8.919

24

9.075

8.439

8.655

25

8.920

8.706

9.016

26

8.657

8.653

8.856

27

9.259

8.228

8.390

28*

7.161

8.092

8.144

29*

8.886

8.621

8.856

30

9.346

8.708

8.984

31

8.795

8.641

8.909

32

7.267

8.544

8.174

33

8.920

8.556

8.902

34*

8.522

8.785

8.804

  1.  * Test set
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BMC Chemistry

ISSN: 2661-801X

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