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Table 2 Statistical parameters of the CoMFA and CoMSIA models

From: Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR

Model

1ULJ

1WQL

2YFJ

2YFL

2GBX

2XSH

2E4P

3GZX

3GZY

CoMFA

 n

18

10

14

15

20

10

7

10

15

 q2

0.908

0.902

0.818

0.826

0.896

0.82

0.691

0.873

0.585

 r2

0.948

0.931

0.881

0.892

0.948

0.862

0.770

0.905

0.717

 SEE

1.380

1.195

0.804

0.728

0.681

0.700

0.357

0.742

0.409

 F

192.403

269.003

102.590

106.547

169.704

123.646

95.879

189.390

32.668

 S

0.381

0.391

0.341

0.302

0.336

0.391

0.387

0.389

0.319

 E

0.619

0.609

0.659

0.698

0.664

0.609

0.613

0.611

0.681

CoMSIA

 n

15

18

10

20

8

20

3

19

16

 q2

0.897

0.897

0.799

0.801

0.869

0.811

0.681

0.855

0.521

 r2

0.915

0.930

0.825

0.865

0.888

0.856

0.714

0.905

0.630

 SEE

1.750

1.236

0.964

0.828

0.965

0.733

0.394

0.763

0.469

 F

138.685

139.531

93.571

59.999

197.637

55.866

170.659

94.295

20.393

 S

0.024

0.030

0.009

0.027

0.009

0.025

0.008

0.027

0.031

 E

0.769

0.681

0.837

0.716

0.831

0.721

0.848

0.709

0.677

 H

0.207

0.289

0.154

0.257

0.160

0.254

0.144

0.264

0.292

 D

 A

  1. N, optimum number of components; r2, correlation coefficient; q2, cross-validated val; SEE, standard error of the estimate; F, Fischer’s test value; S, steric; E, electrostatic; H, hydrophobic; D, hydrogen bond donor; A, hydrogen bond acceptor