uPA-COMBINE model:

Data file : /home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_xray_medium/golpe3/no-dbl.dat


dock_Z1-20.dat
dock_min2_A.dat
m71_id90.dat

Comment : Extraction from output.dat
Number of variables = 500
Number of experiments = 30
Number of X-variables = 492 , Y-variables = 1
Active X-variables (SS 1.0E-7) = 219
Active Y-variables (SS 1.0E-7) = 1
Active X-variables after PRETREATMENT = 219
Active Y-variables after PRETREATMENT = 1

Deleted unselected vars. (D-Optimal)
1 : 219 - 109 Comp.=6 , Mon Nov 21 10:39:55 2005
Active X-variables after VAR. SELECT. = 109
Deleted unselected vars. (F.Factorial)
1 : 109 - 91 Comp.=6 , Mon Nov 21 10:40:38 2005
Active X-variables after VAR. SELECT. = 91

Principal Component Analysis (PCA) 30 objects 91 X-var
components XVarExp XAccum
1 47.9547 47.9547
2 17.5611 65.5158
3 10.9460 76.4619
4 6.8552 83.3170
5 5.0156 88.3326
6 3.1595 91.4922
Partial Least Squares (PLS) 30 objects 91 X-var 1 Y-var
Y1 components XVarExp XAccum SDEC r2
0 0.0000 0.0000 1.5680 0.0000
1 35.2528 35.2528 1.2832 0.3302
2 28.1224 63.3752 1.1075 0.5011
3 5.9230 69.2982 0.8107 0.7327
4 7.7723 77.0705 0.6892 0.8068
5 6.7558 83.8263 0.6400 0.8334
6 3.1826 87.0089 0.6006 0.8533
External PLS predictions for /home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_xray_medium/golpe3/dock_Z1-20.dat


1 A18.1
Exper: -10.75 Pred:( 1 ) -8.818 ( 2 ) -8.956 ( 3 ) -9.186 ( 4 ) -8.66 ( 5 ) -8.703 ( 6 ) -8.84


2 A05.2
Exper: -9.64 Pred:( 1 ) -8.099 ( 2 ) -7.123 ( 3 ) -5.663 ( 4 ) -4.831 ( 5 ) -5.115 ( 6 ) -5.098


3 Z03.3
Exper: -8.211 Pred:( 1 ) -7.559 ( 2 ) -7.921 ( 3 ) -5.539 ( 4 ) -5.064 ( 5 ) -5.02 ( 6 ) -5.279


4 Z04.4
Exper: -8.934 Pred:( 1 ) -7.367 ( 2 ) -7.269 ( 3 ) -6.425 ( 4 ) -6.584 ( 5 ) -6.584 ( 6 ) -6.79


5 Z05.5
Exper: -9.436 Pred:( 1 ) -8.064 ( 2 ) -7.359 ( 3 ) -6.673 ( 4 ) -5.567 ( 5 ) -5.481 ( 6 ) -5.105


6 Z06.6
Exper: -8.351 Pred:( 1 ) -8.356 ( 2 ) -7.865 ( 3 ) -7.342 ( 4 ) -6.162 ( 5 ) -6.122 ( 6 ) -5.645


7 Z07.7
Exper: -7.55 Pred:( 1 ) -8.1 ( 2 ) -7.82 ( 3 ) -7.231 ( 4 ) -7.096 ( 5 ) -7.013 ( 6 ) -7.025


8 Z08.8
Exper: -8.82 Pred:( 1 ) -8.454 ( 2 ) -8.438 ( 3 ) -8.48 ( 4 ) -8.056 ( 5 ) -7.994 ( 6 ) -8.051


9 Z09.9
Exper: -9.808 Pred:( 1 ) -8.239 ( 2 ) -8.112 ( 3 ) -7.678 ( 4 ) -7.476 ( 5 ) -7.387 ( 6 ) -7.259


10 Z10.10
Exper: -9.575 Pred:( 1 ) -8.221 ( 2 ) -8.039 ( 3 ) -7.528 ( 4 ) -7.32 ( 5 ) -7.255 ( 6 ) -7.181


11 Z11.11
Exper: -8.894 Pred:( 1 ) -8.072 ( 2 ) -7.915 ( 3 ) -8.61 ( 4 ) -8.867 ( 5 ) -8.551 ( 6 ) -8.672


12 Z12.12
Exper: -9.164 Pred:( 1 ) -8.81 ( 2 ) -9.163 ( 3 ) -9.594 ( 4 ) -9.108 ( 5 ) -9.201 ( 6 ) -9.108


13 A09.13
Exper: -6.565 Pred:( 1 ) -8.121 ( 2 ) -7.767 ( 3 ) -7.146 ( 4 ) -7.098 ( 5 ) -7.034 ( 6 ) -7.134


14 Z14.14
Exper: -8.493 Pred:( 1 ) -8.699 ( 2 ) -8.839 ( 3 ) -8.944 ( 4 ) -8.398 ( 5 ) -8.357 ( 6 ) -8.304


15 Z15.15
Exper: -11.71 Pred:( 1 ) -8.019 ( 2 ) -8.434 ( 3 ) -9.815 ( 4 ) -10.63 ( 5 ) -10.54 ( 6 ) -10.41


16 Z16.16
Exper: -10.5 Pred:( 1 ) -8.539 ( 2 ) -8.514 ( 3 ) -8.469 ( 4 ) -8.191 ( 5 ) -8.23 ( 6 ) -8.308


17 Z17.17
Exper: -11.8 Pred:( 1 ) -8.551 ( 2 ) -9.09 ( 3 ) -10.53 ( 4 ) -11.13 ( 5 ) -10.94 ( 6 ) -10.59


18 Z18.18
Exper: -10.26 Pred:( 1 ) -8.615 ( 2 ) -8.579 ( 3 ) -8.243 ( 4 ) -7.595 ( 5 ) -7.443 ( 6 ) -7.533


19 Z19.19
Exper: -10.24 Pred:( 1 ) -8.438 ( 2 ) -8.384 ( 3 ) -8.422 ( 4 ) -8.022 ( 5 ) -7.958 ( 6 ) -8.019


20 Z20.20
Exper: -11.58 Pred:( 1 ) -8.563 ( 2 ) -8.541 ( 3 ) -8.027 ( 4 ) -7.335 ( 5 ) -7.161 ( 6 ) -7.196



Y_1 Components SDEP (external)

0 1.5435
1 1.7597
2 1.7671
3 1.9927
4 2.3588
5 2.3819
6 2.4147



External PLS predictions for /home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_xray_medium/golpe3/dock_min2_A.dat


1 A13.4
Exper: -7.12 Pred:( 1 ) -7.948 ( 2 ) -7.905 ( 3 ) -8.631 ( 4 ) -8.76 ( 5 ) -8.273 ( 6 ) -8.142


2 A14.15
Exper: -8.654 Pred:( 1 ) -8.738 ( 2 ) -8.885 ( 3 ) -9.061 ( 4 ) -8.833 ( 5 ) -8.853 ( 6 ) -8.773


3 A04.26
Exper: -9.739 Pred:( 1 ) -8.831 ( 2 ) -9.013 ( 3 ) -9.343 ( 4 ) -8.984 ( 5 ) -9.06 ( 6 ) -9.133


4 A10.37
Exper: -9.955 Pred:( 1 ) -8.109 ( 2 ) -7.556 ( 3 ) -6.826 ( 4 ) -6.436 ( 5 ) -6.464 ( 6 ) -6.408


5 A19.47
Exper: -9.105 Pred:( 1 ) -7.97 ( 2 ) -7.643 ( 3 ) -7.539 ( 4 ) -7.761 ( 5 ) -7.598 ( 6 ) -7.706


6 A20.49
Exper: -7.228 Pred:( 1 ) -7.57 ( 2 ) -7.141 ( 3 ) -6.538 ( 4 ) -7.015 ( 5 ) -7.297 ( 6 ) -7.594


7 A21.50
Exper: -5.727 Pred:( 1 ) -7.772 ( 2 ) -7.4 ( 3 ) -6.919 ( 4 ) -7.263 ( 5 ) -7.343 ( 6 ) -7.448


8 A22.51
Exper: -6.147 Pred:( 1 ) -8.51 ( 2 ) -8.257 ( 3 ) -7.602 ( 4 ) -7.852 ( 5 ) -8.28 ( 6 ) -8.493


9 A23.52
Exper: -7.12 Pred:( 1 ) -8.978 ( 2 ) -9.033 ( 3 ) -8.637 ( 4 ) -8.55 ( 5 ) -8.855 ( 6 ) -8.889


10 A24.53
Exper: -7.39 Pred:( 1 ) -8.12 ( 2 ) -7.99 ( 3 ) -7.836 ( 4 ) -8.188 ( 5 ) -8.216 ( 6 ) -8.243


11 A25.54
Exper: -7.662 Pred:( 1 ) -8.705 ( 2 ) -9.23 ( 3 ) -9.852 ( 4 ) -9.344 ( 5 ) -9.516 ( 6 ) -9.484


12 A26.55
Exper: -7.193 Pred:( 1 ) -7.371 ( 2 ) -8.021 ( 3 ) -8.462 ( 4 ) -9.152 ( 5 ) -9.678 ( 6 ) -9.555


13 A28.56
Exper: -8.445 Pred:( 1 ) -9.449 ( 2 ) -9.413 ( 3 ) -10.37 ( 4 ) -11.28 ( 5 ) -10.91 ( 6 ) -11.3


14 A29.57
Exper: -12.55 Pred:( 1 ) -9.438 ( 2 ) -10.02 ( 3 ) -10.86 ( 4 ) -10.88 ( 5 ) -10.59 ( 6 ) -10.48


15 A30.58
Exper: -10.17 Pred:( 1 ) -8.065 ( 2 ) -7.618 ( 3 ) -7.47 ( 4 ) -7.815 ( 5 ) -7.571 ( 6 ) -7.566


16 A31.60
Exper: -8.454 Pred:( 1 ) -8.651 ( 2 ) -8.346 ( 3 ) -8.592 ( 4 ) -8.733 ( 5 ) -7.868 ( 6 ) -7.364


17 A32.61
Exper: -9.324 Pred:( 1 ) -8.323 ( 2 ) -7.966 ( 3 ) -7.874 ( 4 ) -8.386 ( 5 ) -8.343 ( 6 ) -8.571


18 A33.62
Exper: -8.453 Pred:( 1 ) -8.01 ( 2 ) -7.687 ( 3 ) -7.638 ( 4 ) -8.044 ( 5 ) -7.867 ( 6 ) -7.885


19 A34.63
Exper: -10.09 Pred:( 1 ) -8.219 ( 2 ) -8.105 ( 3 ) -8.487 ( 4 ) -9.139 ( 5 ) -8.917 ( 6 ) -8.946


20 A35.64
Exper: -9.521 Pred:( 1 ) -8.323 ( 2 ) -7.926 ( 3 ) -8.066 ( 4 ) -8.576 ( 5 ) -8.489 ( 6 ) -8.782


21 A36.65
Exper: -9.979 Pred:( 1 ) -8.122 ( 2 ) -8.121 ( 3 ) -5.993 ( 4 ) -5.97 ( 5 ) -5.843 ( 6 ) -6.048


22 A37.66
Exper: -10.4 Pred:( 1 ) -8.131 ( 2 ) -7.851 ( 3 ) -8.037 ( 4 ) -8.571 ( 5 ) -8.399 ( 6 ) -8.405


23 A38.67
Exper: -8.021 Pred:( 1 ) -8.578 ( 2 ) -8.558 ( 3 ) -8.465 ( 4 ) -8.458 ( 5 ) -8.516 ( 6 ) -8.545


24 A39.68
Exper: -10.5 Pred:( 1 ) -8.889 ( 2 ) -8.509 ( 3 ) -7.187 ( 4 ) -6.841 ( 5 ) -6.211 ( 6 ) -6.175


25 A40.69
Exper: -10.3 Pred:( 1 ) -9.407 ( 2 ) -9.573 ( 3 ) -8.39 ( 4 ) -8.321 ( 5 ) -8.599 ( 6 ) -8.568


26 A41.71
Exper: -6.817 Pred:( 1 ) -8.466 ( 2 ) -7.916 ( 3 ) -7.896 ( 4 ) -8.181 ( 5 ) -7.74 ( 6 ) -7.558


27 A15.73
Exper: -9.077 Pred:( 1 ) -8.939 ( 2 ) -9.271 ( 3 ) -9.839 ( 4 ) -9.565 ( 5 ) -9.701 ( 6 ) -9.707



Y_1 Components SDEP (external)

0 1.5525
1 1.4597
2 1.5185
3 1.7959
4 1.8297
5 1.9376
6 1.9509

External PLS predictions for /home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_xray_medium/golpe3/m71_id90.dat
ligand similar to A23/id292 (dG -7.12)
most similar conformations of id90 (selected by hand): 3, 4, 6, 7
best COMBINE results (predicted value closest to the experimental value): 3, 4, 7, 10

1 Z01.1
Exper: -7.867 Pred:( 1 ) -8.788 ( 2 ) -8.697 ( 3 ) -8.013 ( 4 ) -7.999 ( 5 ) -8.184 ( 6 ) -8.11


2 Z02.2
Exper: -7.867 Pred:( 1 ) -8.945 ( 2 ) -9.349 ( 3 ) -8.832 ( 4 ) -8.742 ( 5 ) -9.094 ( 6 ) -9.163


3 Z03.3
Exper: -7.867 Pred:( 1 ) -8.718 ( 2 ) -8.696 ( 3 ) -8.163 ( 4 ) -8.113 ( 5 ) -8.273 ( 6 ) -8.178


4 Z04.4
Exper: -7.867 Pred:( 1 ) -7.881 ( 2 ) -7.571 ( 3 ) -7.215 ( 4 ) -7.567 ( 5 ) -7.574 ( 6 ) -7.754


5 Z05.5
Exper: -7.867 Pred:( 1 ) -8.827 ( 2 ) -8.906 ( 3 ) -8.417 ( 4 ) -8.532 ( 5 ) -8.754 ( 6 ) -8.54


6 Z06.6
Exper: -7.867 Pred:( 1 ) -8.561 ( 2 ) -8.588 ( 3 ) -8.25 ( 4 ) -8.369 ( 5 ) -8.552 ( 6 ) -8.469


7 Z07.7
Exper: -7.867 Pred:( 1 ) -8.79 ( 2 ) -8.754 ( 3 ) -8.352 ( 4 ) -8.179 ( 5 ) -8.239 ( 6 ) -8.241


8 Z08.8
Exper: -7.867 Pred:( 1 ) -8.638 ( 2 ) -8.401 ( 3 ) -7.431 ( 4 ) -7.453 ( 5 ) -7.7 ( 6 ) -7.804


9 Z09.9
Exper: -7.867 Pred:( 1 ) -8.552 ( 2 ) -8.272 ( 3 ) -7.332 ( 4 ) -7.409 ( 5 ) -7.602 ( 6 ) -7.714


10 Z10.10
Exper: -7.867 Pred:( 1 ) -8.651 ( 2 ) -8.602 ( 3 ) -7.891 ( 4 ) -7.814 ( 5 ) -7.959 ( 6 ) -7.835



Y_1 Components SDEP (external)

0 0.8837
1 0.8168
2 0.8393
3 0.5125
4 0.4595
5 0.5798
6 0.5324

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