Docking of ligands of training set and test set (with available X-ray structures)

docking-1c4u-PDB_thrombin-190406

ChemScore

 

/scratch/mcm/henricsn/docking-1c4u-PDB_thrombin-190406/
19.04.2006

docking of ligands into thrombin model 1c4u with sodium

 

qsub -soft -l cluster3 -l cluster2 -l cluster1 rungold.sh

 

parallel.sh -prot thrombin-model2-1c4u.min.pdb -ki thrombin -id ID |tee par.log

collect_golpe.sh -ki thrombin -check 1

 

gold_analysis.sh -d ~/combine2go/data/thrombin/pdb/all_ligands/ -file ranked_PDB_thrombin_120406_3D.sdf

 

For all of the ligands X-ray structures are available, but not for all of them Ki values.

/home/henricsn/combine2go/data/thrombin/model2_180406/output-A91.dat
Data file : /home/henricsn/combine2go/data/thrombin/model2_180406/anal/output-A91.dat

Comment : Extraction from output.dat

Number of variables = 592
Number of experiments = 28

training set of model 2

1

A04.0

26

A09.0

5

A12.0

25

A12.1

6

A14.0

27

A17.0

29

A18.0

23

A19.0

24

A22.0

20

A44.0

19

A45.0

10

A46.0

17

A47.0

9

A48.0

28

A63.0

13

A68.0

2

A72.0

15

A73.0

14

A82.0

11

A84.0

18

A86.0

22

A87.0

21

A88.0

8

A89.0

7

A90.0

16

A92.0

4

A93.0

12

A94.0

Active X-variables (SS > 1.0E-7)      = 230
Active Y-variables (SS > 1.0E-7)      = 1

Active X-variables after PRETREATMENT = 230
Active Y-variables after PRETREATMENT = 1


Principal Component Analysis (PCA)   28 objects     230 X-var

      components    XVarExp     XAccum
          1        43.7721     43.7721
          2        18.1128     61.8850
          3        14.1895     76.0745
          4         6.3991     82.4735
          5         2.7001     85.1736
          6         2.2198     87.3935
          7         2.1110     89.5045



PCA Rank Validation - using 4 random groups

      components     PRESS         Seps           R
          1         5.7694e+03    2.9098e+03      1.9828
          2         1.7690e+04    1.5728e+03     11.2471
          3         7.4753e+02    1.0234e+03      0.7304
          4         5.6401e+02    6.1565e+02      0.9161
          5         3.1014e+03    4.3146e+02      7.1883
          6         1.9701e+03    3.4851e+02      5.6528
          7         3.5931e+02    2.8238e+02      1.2724
          8         2.4036e+02    2.2351e+02      1.0754
          9         6.3978e+02    1.7182e+02      3.7235
         10         4.5374e+02    1.3747e+02      3.3006


Partial Least Squares        (PLS)   28 objects     230 X-var     1 Y-var

Y1    components    XVarExp     XAccum      SDEC       r2
          0         0.0000      0.0000     2.6894     0.0000
          1        38.1026     38.1026     2.0213     0.4351
          2        18.0683     56.1709     1.5723     0.6582
          3         3.4686     59.6395     1.1406     0.8201
          4        17.2682     76.9077     1.0689     0.8420
          5         6.5455     83.4532     0.9995     0.8619
          6         2.2538     85.7070     0.8724     0.8948
          7         1.2671     86.9741     0.7328     0.9258
          8         1.0366     88.0107     0.6353     0.9442


PLS Model Validation - LOO

Y1    components    SDEP        SDEV(sdep)    q2
          0        2.7890         -         -0.0754
          1        2.2812         -          0.2805
          2        2.1859         -          0.3394
          3        2.0259         -          0.4326
          4        2.0062         -          0.4436
          5        2.0487         -          0.4197
          6        2.1350         -          0.3698
          7        2.4991         -          0.1365
          8        2.7765         -         -0.0658
          9        2.7653         -         -0.0572
         10        3.0178         -         -0.2591


Deleted unselected vars. (D-Optimal)
 1  :  230 -> 115   Comp.=4 , Tue Apr 18 17:21:33 2006
Active X-variables after VAR. SELECT. = 115


*** FFD Variable Selection Started ***
Max. dimensionality : 4
Validation Mode     : LOO 
Recalculate weights : yes
Comb./Var. ratio    : 2.0
Use groups          :
Uncertains          : Retain
Fold-over design    : no
perc. of dummies    : 20


Deleted unselected vars. (F.Factorial)
 1  :  115 -> 101   Comp.=4 , Tue Apr 18 17:21:49 2006
Active X-variables after VAR. SELECT. = 101



Principal Component Analysis (PCA)   28 objects     101 X-var

      components    XVarExp     XAccum
          1        56.2297     56.2297
          2        13.3810     69.6107
          3         8.6216     78.2323
          4         3.6202     81.8525
          5         3.8764     85.7289



PCA Rank Validation - using 4 random groups

      components     PRESS         Seps           R
          1         3.7444e+02    7.2497e+02      0.5165
          2         5.6890e+02    3.0505e+02      1.8650
          3         2.2697e+02    2.0330e+02      1.1164
          4         1.5541e+02    1.3955e+02      1.1136
          5         1.1005e+02    1.1131e+02      0.9887
          6         1.0562e+02    8.3580e+01      1.2637
          7         6.8143e+01    6.5612e+01      1.0386
          8         5.0661e+01    5.2418e+01      0.9665
          9         4.1846e+01    4.1313e+01      1.0129
         10         9.9645e+01    3.2833e+01      3.0349


Partial Least Squares        (PLS)   28 objects     101 X-var     1 Y-var

Y1    components    XVarExp     XAccum      SDEC       r2
          0         0.0000      0.0000     2.6894     0.0000
          1        55.6326     55.6326     1.6202     0.6371
          2        12.3354     67.9681     1.3102     0.7627
          3         7.2081     75.1762     1.1791     0.8078
          4         4.9654     80.1416     1.0664     0.8428
          5         2.1448     82.2864     0.9483     0.8757


PLS Model Validation - LOO

Y1    components    SDEP        SDEV(sdep)    q2
          0        2.7890         -         -0.0754
          1        1.7872         -          0.5584
          2        1.6748         -          0.6122
          3        1.7175         -          0.5922
          4        2.0254         -          0.4328
          5        2.4518         -          0.1689
          6        2.7042         -         -0.0111
          7        2.9152         -         -0.1749
          8        2.9509         -         -0.2039
          9        3.0188         -         -0.2599
         10        3.1549         -         -0.3761

Distributions of experimental DG values of these ligands where Ki values are available:

DGexper

 

Distributions

weight

 

 

Quantiles

 

 

 

100.0%

maximum

614,80

99.5%

 

614,80

97.5%

 

614,80

90.0%

 

546,67

75.0%

quartile

512,14

50.0%

median

425,02

25.0%

quartile

329,13

10.0%

 

253,77

2.5%

 

121,16

0.5%

 

121,16

0.0%

minimum

121,16

 

Moments

 

 

Mean

412,47676

Std Dev

118,55301

Std Err Mean

20,331674

upper 95% Mean

453,84186

lower 95% Mean

371,11166

N

34

 

netcharge

 

 

Quantiles

 

 

 

100.0%

maximum

2,0000

99.5%

 

2,0000

97.5%

 

2,0000

90.0%

 

1,5000

75.0%

quartile

1,0000

50.0%

median

1,0000

25.0%

quartile

1,0000

10.0%

 

0,5000

2.5%

 

0,0000

0.5%

 

0,0000

0.0%

minimum

0,0000

 

Moments

 

 

Mean

1

Std Dev

0,4264014

Std Err Mean

0,0731272

upper 95% Mean

1,1487785

lower 95% Mean

0,8512215

N

34

 

acceptors

 

 

Quantiles

 

 

 

100.0%

maximum

8,0000

99.5%

 

8,0000

97.5%

 

8,0000

90.0%

 

6,0000

75.0%

quartile

6,0000

50.0%

median

5,0000

25.0%

quartile

3,0000

10.0%

 

3,0000

2.5%

 

1,0000

0.5%

 

1,0000

0.0%

minimum

1,0000

 

Moments

 

 

Mean

4,5

Std Dev

1,542332

Std Err Mean

0,2645077

upper 95% Mean

5,0381451

lower 95% Mean

3,9618549

N

34

 

donors

 

 

Quantiles

 

 

 

100.0%

maximum

10,000

99.5%

 

10,000

97.5%

 

10,000

90.0%

 

5,500

75.0%

quartile

5,000

50.0%

median

4,000

25.0%

quartile

3,000

10.0%

 

2,000

2.5%

 

2,000

0.5%

 

2,000

0.0%

minimum

2,000

 

Moments

 

 

Mean

3,9705882

Std Dev

1,604639

Std Err Mean

0,2751933

upper 95% Mean

4,5304732

lower 95% Mean

3,4107032

N

34

 

DGexper

 

 

Quantiles

 

 

 

100.0%

maximum

-4,09

99.5%

 

-4,09

97.5%

 

-4,09

90.0%

 

-5,83

75.0%

quartile

-6,70

50.0%

median

-8,23

25.0%

quartile

-11,45

10.0%

 

-12,43

2.5%

 

-14,71

0.5%

 

-14,71

0.0%

minimum

-14,71

 

Moments

 

 

Mean

-8,908605

Std Dev

2,7176794

Std Err Mean

0,4660782

upper 95% Mean

-7,960362

lower 95% Mean

-9,856848

N

34

 

Min(RMSD)

 

 

Quantiles

 

 

 

100.0%

maximum

8,5680

99.5%

 

8,5680

97.5%

 

8,5680

90.0%

 

7,9875

75.0%

quartile

7,0418

50.0%

median

5,8375

25.0%

quartile

2,3980

10.0%

 

1,0745

2.5%

 

0,9550

0.5%

 

0,9550

0.0%

minimum

0,9550

 

Moments

 

 

Mean

5,0329412

Std Dev

2,5043683

Std Err Mean

0,4294956

upper 95% Mean

5,9067566

lower 95% Mean

4,1591258

N

34

 

Mean(RMSD)

 

 

Quantiles

 

 

 

100.0%

maximum

9,8773

99.5%

 

9,8773

97.5%

 

9,8773

90.0%

 

9,4551

75.0%

quartile

8,2827

50.0%

median

7,0356

25.0%

quartile

4,4334

10.0%

 

2,1415

2.5%

 

1,1030

0.5%

 

1,1030

0.0%

minimum

1,1030

 

Moments

 

 

Mean

6,5351971

Std Dev

2,5324983

Std Err Mean

0,4343199

upper 95% Mean

7,4188275

lower 95% Mean

5,6515666

N

34

 

Max(Gold_Goldscore_Fitness)

 

 

Quantiles

 

 

 

100.0%

maximum

76,590

99.5%

 

76,590

97.5%

 

76,590

90.0%

 

72,651

75.0%

quartile

69,917

50.0%

median

63,606

25.0%

quartile

53,895

10.0%

 

42,892

2.5%

 

28,021

0.5%

 

28,021

0.0%

minimum

28,021

 

Moments

 

 

Mean

60,299506

Std Dev

11,856049

Std Err Mean

2,0332956

upper 95% Mean

64,436277

lower 95% Mean

56,162735

N

34

 

Fit Y by X Group

Bivariate Fit of DGexper By Min(RMSD)

 

 

Linear Fit

DGexper = -6,151888 - 0,5477348 Min(RMSD)

 

Summary of Fit

 

 

RSquare

0,254766

RSquare Adj

0,231477

Root Mean Square Error

2,382466

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

62,09419

62,0942

10,9395

Error

32

181,63659

5,6761

Prob > F

C. Total

33

243,73078

 

0,0023

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-6,151888

0,928239

-6,63

<,0001

Min(RMSD)

 

-0,547735

0,165604

-3,31

0,0023

 

Bivariate Fit of DGexper By Mean(RMSD)

 

 

Linear Fit

DGexper = -4,86089 - 0,6193715 Mean(RMSD)

 

Summary of Fit

 

 

RSquare

0,333123

RSquare Adj

0,312283

Root Mean Square Error

2,253736

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

81,19229

81,1923

15,9848

Error

32

162,53849

5,0793

Prob > F

C. Total

33

243,73078

 

0,0004

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-4,86089

1,08368

-4,49

<,0001

Mean(RMSD)

 

-0,619372

0,154916

-4,00

0,0004

 

Bivariate Fit of DGexper By weight

 

 

Linear Fit

DGexper = -2,847922 - 0,0146934 weight

 

Summary of Fit

 

 

RSquare

0,41084

RSquare Adj

0,392429

Root Mean Square Error

2,118345

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

100,13438

100,134

22,3146

Error

32

143,59640

4,487

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-2,847922

1,333443

-2,14

0,0404

weight

 

-0,014693

0,00311

-4,72

<,0001

 

Best ranked docking solution

Fit Y by X Group

Bivariate Fit of DGexper By LV1

 

 

Linear Fit

DGexper = -7,074968 + 0,2501085 LV1

 

Summary of Fit

 

 

RSquare

0,011175

RSquare Adj

-0,01973

Root Mean Square Error

2,744352

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

2,72373

2,72373

0,3616

Error

32

241,00705

7,53147

Prob > F

C. Total

33

243,73078

 

0,5518

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-7,074968

3,085205

-2,29

0,0286

LV1

 

0,2501085

0,415897

0,60

0,5518

 

Bivariate Fit of DGexper By LV2

 

 

Linear Fit

DGexper = 0,0094546 + 1,1783245 LV2

 

Summary of Fit

 

 

RSquare

0,36234

RSquare Adj

0,342413

Root Mean Square Error

2,203813

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

88,31339

88,3134

18,1835

Error

32

155,41739

4,8568

Prob > F

C. Total

33

243,73078

 

0,0002

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,0094546

2,125252

0,00

0,9965

LV2

 

1,1783245

0,276329

4,26

0,0002

 

Bivariate Fit of DGexper By LV3

 

 

Linear Fit

DGexper = -0,318649 + 1,1983989 LV3

 

Summary of Fit

 

 

RSquare

0,388462

RSquare Adj

0,369351

Root Mean Square Error

2,158202

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

94,68010

94,6801

20,3271

Error

32

149,05068

4,6578

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-0,318649

1,940876

-0,16

0,8706

LV3

 

1,1983989

0,265806

4,51

<,0001

 

Bivariate Fit of DGexper By LV4

 

 

Linear Fit

DGexper = -0,836302 + 1,2024431 LV4

 

Summary of Fit

 

 

RSquare

0,33502

RSquare Adj

0,314239

Root Mean Square Error

2,250528

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

81,65472

81,6547

16,1218

Error

32

162,07607

5,0649

Prob > F

C. Total

33

243,73078

 

0,0003

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-0,836302

2,047154

-0,41

0,6856

LV4

 

1,2024431

0,299473

4,02

0,0003

 

Bivariate Fit of DGexper By RMSD

 

 

Linear Fit

DGexper = -5,965335 - 0,4671006 RMSD

 

Summary of Fit

 

 

RSquare

0,272918

RSquare Adj

0,250197

Root Mean Square Error

2,35327

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

66,51858

66,5186

12,0116

Error

32

177,21220

5,5379

Prob > F

C. Total

33

243,73078

 

0,0015

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-5,965335

0,940259

-6,34

<,0001

RMSD

 

-0,467101

0,134775

-3,47

0,0015

 

Bivariate Fit of DGexper By Gold_Goldscore_Fitness

 

 

Linear Fit

DGexper = -6,378449 - 0,0419598 Gold_Goldscore_Fitness

 

Summary of Fit

 

 

RSquare

0,033508

RSquare Adj

0,003305

Root Mean Square Error

2,713184

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

8,16697

8,16697

1,1094

Error

32

235,56381

7,36137

Prob > F

C. Total

33

243,73078

 

0,3001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-6,378449

2,446779

-2,61

0,0138

Gold_Goldscore_Fitness

 

-0,04196

0,039837

-1,05

0,3001


Min of ten docking solutions (Fitness: max)

Fit Y by X Group

Bivariate Fit of Min(DGexper) By Min(LV1)

 

 

Linear Fit

Min(DGexper) = 0,1669294 + 1,0466462 Min(LV1)

 

Summary of Fit

 

 

RSquare

0,291524

RSquare Adj

0,269384

Root Mean Square Error

2,322966

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

71,05334

71,0533

13,1674

Error

32

172,67744

5,3962

Prob > F

C. Total

33

243,73078

 

0,0010

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,1669294

2,532582

0,07

0,9479

Min(LV1)

 

1,0466462

0,288437

3,63

0,0010

 

Bivariate Fit of Min(DGexper) By Min(LV2)

 

 

Linear Fit

Min(DGexper) = 0,181314 + 1,0370843 Min(LV2)

 

Summary of Fit

 

 

RSquare

0,51786

RSquare Adj

0,502793

Root Mean Square Error

1,916315

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

126,21834

126,218

34,3707

Error

32

117,51244

3,672

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,181314

1,584926

0,11

0,9096

Min(LV2)

 

1,0370843

0,176897

5,86

<,0001

 

Bivariate Fit of Min(DGexper) By Min(LV3)

 

 

Linear Fit

Min(DGexper) = 0,5047453 + 1,1095615 Min(LV3)

 

Summary of Fit

 

 

RSquare

0,544489

RSquare Adj

0,530254

Root Mean Square Error

1,862643

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

132,70868

132,709

38,2507

Error

32

111,02210

3,469

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,5047453

1,555194

0,32

0,7476

Min(LV3)

 

1,1095615

0,179404

6,18

<,0001

 

Bivariate Fit of Min(DGexper) By Min(LV4)

 

 

Linear Fit

Min(DGexper) = 0,4591954 + 1,1667976 Min(LV4)

 

Summary of Fit

 

 

RSquare

0,530418

RSquare Adj

0,515744

Root Mean Square Error

1,891193

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

129,27923

129,279

36,1457

Error

32

114,45155

3,577

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,4591954

1,591548

0,29

0,7748

Min(LV4)

 

1,1667976

0,194074

6,01

<,0001

 

Bivariate Fit of Min(DGexper) By Min(RMSD)

 

 

Linear Fit

Min(DGexper) = -6,151888 - 0,5477348 Min(RMSD)

 

Summary of Fit

 

 

RSquare

0,254766

RSquare Adj

0,231477

Root Mean Square Error

2,382466

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

62,09419

62,0942

10,9395

Error

32

181,63659

5,6761

Prob > F

C. Total

33

243,73078

 

0,0023

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-6,151888

0,928239

-6,63

<,0001

Min(RMSD)

 

-0,547735

0,165604

-3,31

0,0023

 

Bivariate Fit of Min(DGexper) By Max(Gold_Goldscore_Fitness)

 

 

Linear Fit

Min(DGexper) = -6,378449 - 0,0419598 Max(Gold_Goldscore_Fitness)

 

Summary of Fit

 

 

RSquare

0,033508

RSquare Adj

0,003305

Root Mean Square Error

2,713184

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

8,16697

8,16697

1,1094

Error

32

235,56381

7,36137

Prob > F

C. Total

33

243,73078

 

0,3001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-6,378449

2,446779

-2,61

0,0138

Max(Gold_Goldscore_Fitness)

 

-0,04196

0,039837

-1,05

0,3001

 

Mean of ten docking solutions

Fit Y by X Group

Bivariate Fit of Mean(DGexper) By Mean(LV1)

 

 

Linear Fit

Mean(DGexper) = -1,224947 + 1,0568422 Mean(LV1)

 

Summary of Fit

 

 

RSquare

0,061621

RSquare Adj

0,032296

Root Mean Square Error

2,673434

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

15,01884

15,0188

2,1013

Error

32

228,71194

7,1472

Prob > F

C. Total

33

243,73078

 

0,1569

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-1,224947

5,320321

-0,23

0,8194

Mean(LV1)

 

1,0568422

0,729057

1,45

0,1569

 

Bivariate Fit of Mean(DGexper) By Mean(LV2)

 

 

Linear Fit

Mean(DGexper) = 1,7469205 + 1,4184636 Mean(LV2)

 

Summary of Fit

 

 

RSquare

0,437777

RSquare Adj

0,420207

Root Mean Square Error

2,069353

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

106,69972

106,700

24,9169

Error

32

137,03106

4,282

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

1,7469205

2,163955

0,81

0,4255

Mean(LV2)

 

1,4184636

0,284165

4,99

<,0001

 

Bivariate Fit of Mean(DGexper) By Mean(LV3)

 

 

Linear Fit

Mean(DGexper) = 2,2690182 + 1,5637216 Mean(LV3)

 

Summary of Fit

 

 

RSquare

0,485417

RSquare Adj

0,469336

Root Mean Square Error

1,979739

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

118,31109

118,311

30,1863

Error

32

125,41969

3,919

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

2,2690182

2,062575

1,10

0,2795

Mean(LV3)

 

1,5637216

0,284613

5,49

<,0001

 

Bivariate Fit of Mean(DGexper) By Mean(LV4)

 

 

Linear Fit

Mean(DGexper) = 3,7718021 + 1,9178728 Mean(LV4)

 

Summary of Fit

 

 

RSquare

0,543468

RSquare Adj

0,529202

Root Mean Square Error

1,864729

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

132,45994

132,460

38,0937

Error

32

111,27084

3,477

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

3,7718021

2,079243

1,81

0,0791

Mean(LV4)

 

1,9178728

0,310737

6,17

<,0001

 

Bivariate Fit of Mean(DGexper) By Mean(RMSD)

 

 

Linear Fit

Mean(DGexper) = -4,86089 - 0,6193715 Mean(RMSD)

 

Summary of Fit

 

 

RSquare

0,333123

RSquare Adj

0,312283

Root Mean Square Error

2,253736

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

81,19229

81,1923

15,9848

Error

32

162,53849

5,0793

Prob > F

C. Total

33

243,73078

 

0,0004

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-4,86089

1,08368

-4,49

<,0001

Mean(RMSD)

 

-0,619372

0,154916

-4,00

0,0004

 

Bivariate Fit of Mean(DGexper) By Mean(Gold_Goldscore_Fitness)

 

 

Linear Fit

Mean(DGexper) = -9,379056 + 0,0089236 Mean(Gold_Goldscore_Fitness)

 

Summary of Fit

 

 

RSquare

0,002076

RSquare Adj

-0,02911

Root Mean Square Error

2,756951

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

0,50592

0,50592

0,0666

Error

32

243,22486

7,60078

Prob > F

C. Total

33

243,73078

 

0,7981

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-9,379056

1,883788

-4,98

<,0001

Mean(Gold_Goldscore_Fitness)

 

0,0089236

0,034588

0,26

0,7981

 

Median of ten docking solutions

Fit Y by X Group

Bivariate Fit of Median(DGexper) By Median(LV1)

 

 

Linear Fit

Median(DGexper) = -5,061685 + 0,5358369 Median(LV1)

 

Summary of Fit

 

 

RSquare

0,021293

RSquare Adj

-0,00929

Root Mean Square Error

2,730276

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

5,18980

5,18980

0,6962

Error

32

238,54098

7,45441

Prob > F

C. Total

33

243,73078

 

0,4102

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-5,061685

4,634175

-1,09

0,2829

Median(LV1)

 

0,5358369

0,64219

0,83

0,4102

 

Bivariate Fit of Median(DGexper) By Median(LV2)

 

 

Linear Fit

Median(DGexper) = 0,8062109 + 1,2909077 Median(LV2)

 

Summary of Fit

 

 

RSquare

0,395203

RSquare Adj

0,376303

Root Mean Square Error

2,146273

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

96,32318

96,3232

20,9103

Error

32

147,40760

4,6065

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,8062109

2,156138

0,37

0,7109

Median(LV2)

 

1,2909077

0,282303

4,57

<,0001

 

Bivariate Fit of Median(DGexper) By Median(LV3)

 

 

Linear Fit

Median(DGexper) = 0,3770875 + 1,300142 Median(LV3)

 

Summary of Fit

 

 

RSquare

0,395299

RSquare Adj

0,376402

Root Mean Square Error

2,146103

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

96,34646

96,3465

20,9187

Error

32

147,38432

4,6058

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

0,3770875

2,06333

0,18

0,8561

Median(LV3)

 

1,300142

0,284265

4,57

<,0001

 

Bivariate Fit of Median(DGexper) By Median(LV4)

 

 

Linear Fit

Median(DGexper) = 1,6689262 + 1,6107181 Median(LV4)

 

Summary of Fit

 

 

RSquare

0,430595

RSquare Adj

0,412801

Root Mean Square Error

2,082527

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

104,94933

104,949

24,1990

Error

32

138,78145

4,337

Prob > F

C. Total

33

243,73078

 

<,0001

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

1,6689262

2,179691

0,77

0,4495

Median(LV4)

 

1,6107181

0,327431

4,92

<,0001

 

Bivariate Fit of Median(DGexper) By Median(RMSD)

 

 

Linear Fit

Median(DGexper) = -5,111638 - 0,5694663 Median(RMSD)

 

Summary of Fit

 

 

RSquare

0,291076

RSquare Adj

0,268922

Root Mean Square Error

2,323701

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

70,94408

70,9441

13,1388

Error

32

172,78670

5,3996

Prob > F

C. Total

33

243,73078

 

0,0010

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-5,111638

1,120755

-4,56

<,0001

Median(RMSD)

 

-0,569466

0,157105

-3,62

0,0010

 

Bivariate Fit of Median(DGexper) By Median(Gold_Goldscore_Fitness)

 

 

Linear Fit

Median(DGexper) = -8,983124 + 0,0014076 Median(Gold_Goldscore_Fitness)

 

Summary of Fit

 

 

RSquare

5,266e-5

RSquare Adj

-0,0312

Root Mean Square Error

2,759744

Mean of Response

-8,9086

Observations (or Sum Wgts)

34

 

Analysis of Variance

Source

DF

Sum of Squares

Mean Square

F Ratio

Model

1

0,01283

0,01283

0,0017

Error

32

243,71795

7,61619

Prob > F

C. Total

33

243,73078

 

0,9675

 

Parameter Estimates

Term

 

Estimate

Std Error

t Ratio

Prob>|t|

Intercept

 

-8,983124

1,875979

-4,79

<,0001

Median(Gold_Goldscore_Fitness)

 

0,0014076

0,034289

0,04

0,9675

 

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