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Table 10 Statistical validation results of all possible CoMSIA models

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

S. No.

Descriptors

Q2

R2

SEE

N

1

Steric (S)

0.639

0.963

0.0771

5

2

Electrostatic (E)

0.662

0.901

0.1216

4

3

Hydrophobic (H)

0.651

0.967

0.0726

5

4

H-Bond Donor(D)

0.659

0.900

0.1223

4

5

H-Bond Acceptor(A)

0.600

0.943

0.0956

5

6

S + E

0.655

0.901

0.1216

4

7

S + H

0.646

0.968

0.0720

5

8

S + D

0.662

0.904

0.1199

4

9

S + A

0.597

0.943

0.0952

5

10

E + H

0.648

0.946

0.0931

5

11

E + D

0.701

0.873

0.1338

3

12

E + A

0.619

0.944

0.0944

5

13

H + D

0.660

0.906

0.1185

4

14

H + A

0.602

0.950

0.0895

5

15

S + E + H

0.647

0.973

0.0682

6

16

S + E + D

0.702

0.877

0.1318

3

17

S + E + A

0.627

0.943

0.0952

5

18

S + H + A

0.600

0.950

0.0894

5

19

S + H + D

0.661

0.909

0.1167

4

20

S + A + D

0.610

0.900

0.1222

4

21

E + A + D

0.662

0.865

0.1378

3

22

E + A + H

0.629

0.951

0.0886

5

23

A + H + D

0.608

0.901

0.1217

4

24

E + D + H

0.699

0.879

0.1306

3

25

S + E + H + D

0.700

0.882

0.1288

3

26

S + E + H + A

0.636

0.950

0.0890

5

27

S + H + D + A

0.661

0.871

0.1350

3

28

E + H + D + A

0.661

0.871

0.1353

3

29

S + E + D + A

0.665

0.870

0.1353

3

30

S + E + H + D + A

0.664

0.875

0.1327

3