Table 6 Experimental activity, predictive activity, and residual values of the dataset compounds

1

1.344392

1.412139

− 0.067750

2

1.786751

1.896776

− 0.110030

3

1.71433

1.857390

− 0.143060

4

1.893207

1.979555

− 0.086350

5

1.910624

1.529835

0.380790

6

1.962369

1.984080

− 0.021710

7

2.007748

2.044664

− 0.036920

8

1.895423

1.795907

0.099515

9

1.840106

1.949358

1.949358

10

0.869232

0.958705

− 0.089470

11

1.501059

1.532573

− 0.031510

12

1.926857

1.788722

0.138135

13

1.873902

1.822533

0.051369

14

1.841359

1.891726

− 0.050370

15

1.506505

1.640308

− 0.133800

16

1.655138

1.657670

1.657670

17

2.051153

2.166915

2.166915

18

0.755875

0.829351

− 0.073480

19

0.612784

1.001470

1.001470

20

1.826723

1.679846

0.146876

21

1.752048

1.762747

− 0.010700

22

2.047275

1.819474

0.227801

23

1.870404

1.649906

0.220498

24

1.774517

1.597157

1.597157

25

0.924279

0.786564

0.786564

26

1.709270

1.820588

− 0.111320

27

1.751279

1.750914

0.000365

28

1.496930

1.795823

− 0.298890

29

1.745855

1.372555

1.372555

30

1.824126

1.399054

1.399054

31

1.257679

1.412139

1.412139

32

1.743510

1.264777

1.264777