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Table 3 QSAR Results Based on Binding Pockets for GFA and G/PLS Total, Electrostatic + VDW and Total + Electrostatic + VDW models.

From: Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity

Model

QSAR Analysis

(Cerius)

Equation Length

Terms + Constant

STATISTICAL PARAMETERS

   

Training Set

Test Set

   

LOF

r 2

(CV) r 2

PRESS

r

r 2

PRESS

Total + Electrostatic + VDW

GFA

10

0.389

0.600

-124.999

7124.376

0.468

0.219

46.369

  

11

0.371

0.634

-14.618

883.095

0.510

0.26

55.733

  

12

0.362

0.659

-8.917

560.716

0.310

0.096

62.863

  

13*

0.204

0.796

0.681

12.949

0.706

0.499

41.896

  

14

0.349

0.700

-3.314

243.918

0.456

0.208

49.137

  

15

0.383

0.686

-4.476

309.647

0.603

0.364

47.871

 

G/PLS

15

-

0.725

0.378

35.166

0.835

0.697

38.873

  

16

-

0.789

0.611

16.029

0.843

0.711

37.423

  

17

-

0.747

0.541

25.978

0.603

0.363

48.927

  

18

-

0.751

0.452

30.988

0.300

0.090

73.148

  

19

-

0.706

0.210

44.652

0.673

0.453

44.598

  

20

-

0.780

-3.724

267.126

0.683

0.566

44.150

Electrostatic + VDW

GFA

10

0.380

0.609

0.456

30.733

0.484

0.235

54.237

  

11

0.382

0.623

-74.601

4105.114

0.711

0.506

43.208

  

12

0.381

0.641

-41.045

2377.363

0.539

0.291

51.036

  

13*

0.242

0.751

0.647

15.194

0.698

0.487

37.794

  

14

0.391

0.664

-8.114

515.361

0.550

0.302

45.419

  

15

0.376

0.692

-15.787

949.215

0.469

0.220

53.413

 

G/PLS

15

-

0.572

-569.948

32283.278

0.465

0.217

51.444

  

16

-

0.577

-104.575

5969.542

0.511

0.261

48.315

  

17

-

0.584

-113.848

6493.914

0.597

0.356

45.638

  

18

-

0.593

-122.821

7001.277

0.199

0.039

67.477

  

19*

-

0.643

0.355

23.922

0.605

0.366

40.364

  

20

-

0.601

-47.383

2736.736

0.683

0.466

46.301

Total

GFA

15

0.436

0.643

-56.544

3253.745

-0.004

0.000

73.957

  

16

0.435

0.661

-101.188

5778.054

0.044

0.002

69.087

  

17

0.450

0.666

-78.722

4507.744

-0.010

0.000

72.814

  

18

0.450

0.683

-65.648

3768.511

0.052

0.003

69.644

  

19

0.464

0.690

-89.022

5090.131

0.051

0.003

70.689

  

20*

0.280

0.810

0.624

16.523

0.210

0.044

60.931

 

G/PLS

15

-

0.506

-331.296

18789.097

0.103

0.011

66.251

  

16

-

0.524

-514.358

29140.068

-0.041

0.002

71.126

  

17

-

0.507

-132.796

7565.245

0.016

0.000

73.793

  

18

-

0.519

-87.558

5007.347

0.177

0.031

66.411

  

19

-

0.514

-359.474

20382.411

0.208

0.043

66.397

  

20*

-

0.528

0.072

28.473

0.513

0.263

58.726

  1. * Indicates where outliers have been removed.