Table 1

QSAR Results Based on full binding groove for GFA and G/PLS Total, Electrostatic + VDW and Total + Electrostatic + VDW models.
Model
 QSAR Analysis
(Cerius)
 Equation Length
Terms + Constant
 STATISTICAL PARAMETERS






Training Set
 Test Set






LOF
 r2
 (CV) r2
 PRESS
 r
 r2
 PRESS
Total + Electrostatic + VDW
 GFA
 15
 0.286
 0.766
 0.602
 22.501
 0.466
 0.217
 46.266


16
 0.340
 0.734
 0.601
 22.538
 0.311
 0.097
 60.902


17
 0.308
 0.772
 0.583
 23.557
 0.776
 0.602
 34.625


18
 0.311
 0.781
 0.578
 23.840
 0.436
 0.190
 54.676


19
 0.279
 0.813
 0.663
 19.074
 0.252
 0.063
 809.185


20
 0.409
 0.741
 0.523
 26.946
 0.031
 0.001
 74.487

G/PLS
 15
 -
 0.565
 0.351
 36.678
 0.186
 0.035
 60.451


16*
 -
 0.779
 0.590
 12.387
 0.740
 0.547
 39.552


17
 -
 0.609
 0.167
 47.096
 0.461
 0.213
 51.299


18
 -
 0.572
 0.216
 44.329
 0.048
 0.002
 69.939


19
 -
 0.620
 0.195
 45.509
 0.155
 0.024
 64.633


20
 -
 0.612
 0.113
 50.131
 0.235
 0.055
 61.639
Electrostatic + VDW
 GFA
 15
 0.382
 0.687
 0.487
 29.336
 0.087
 0.008
 68.676


16
 0.316
 0.753
 0.613
 21.905
 0.512
 0.262
 48.315


17
 0.320
 0.763
 -0.311
 74.112
 0.514
 0.264
 59.054


18
 0.351
 0.753
 -131.834
 7510.872
 0.525
 0.275
 43.856


19
 0.349
 0.767
 0.616
 21.719
 0.731
 0.534
 39.464


20
 0.345
 0.781
 0.646
 20.030
 0.523
 0.274
 39.683

G/PLS
 15*
 -
 0.723
 0.541
 21.359
 0.737
 0.544
 52.287


16
 -
 0.681
 0.353
 36.592
 0.760
 0.578
 37.425


17
 -
 0.674
 0.303
 39.423
 0.605
 0.366
 53.741


18
 -
 0.624
 -1.892
 163.513
 0.698
 0.488
 48.489


19
 -
 0.704
 0.323
 38.271
 0.593
 0.352
 42.913


20
 -
 0.686
 0.440
 31.674
 0.650
 0.423
 40.518
Total
 GFA
 15
 0.362
 0.703
 0.252
 42.292
 0.198
 0.039
 2866.799


16
 0.349
 0.728
 0.568
 24.420
 0.220
 0.048
 1214.370


17
 0.403
 0.701
 0.473
 29.811
 -0.060
 0.004
 356.214


18*
 0.200
 0.861
 0.751
 11.071
 0.781
 0.610
 51.105


19
 0.408
 0.727
 0.534
 26.348
 0.487
 0.237
 65.488


20
 0.388
 0.755
 0.584
 23.517
 -0.123
 0.015
 5580.648

G/PLS
 15
 -
 0.665
 0.299
 39.635
 0.796
 0.634
 40.751


16
 -
 0.648
 0.344
 37.116
 0.393
 0.155
 53.478


17
 -
 0.646
 0.353
 36.606
 0.375
 0.141
 55.606


18
 -
 0.680
 0.131
 49.143
 0.656
 0.430
 39.995


19
 -
 0.686
 0.420
 32.816
 0.571
 0.327
 45.867


20
 -
 0.662
 0.395
 34.191
 0.253
 0.064
 61.058

*Indicates where outliers have been removed.

Davies et al. BMC Structural Biology 2006 6:5   doi:10.1186/1472-6807-6-5