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Aladeen

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[交流] 用sybyl X 做Comfa, 总觉得哪里有问题，但是却弄不明白。

Dropped 488 of 686 columns.

Subject:  TAILOR!PLS

Option Name       Description                            Value
-----------       -----------                            -----

BOOTSTRAPPING    Number of bootstrap runs to make       0
CENTERING          Force intercept thru 0.0?                NO
COMPONENTS       Number of components to use             4
CROSSVALIDATION    Number of crossvalidation groups       21
EPSILON          Convergence criterion                   1.e-4
ITERATION          Maximum number of iterations             100
SCALING_METHOD    Pre-analysis scaling (COMFA_STD for CoMF  COMFA_STD
XLIST             Print info about xval groups?          NO

Computation index is 349272.

Computation index is 349272.
Standard Error of Predictions (Crossvalidated)
Run  #    Comp1    Comp2    Comp3    Comp4
---  -    --------- --------- --------- ---------
  1  1 pKd    1.038    1.130    1.348    1.305
Optimum # of components is 1.
R squared                      -0.583
Relative Contributions
Run 1

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.211    0.467
2 COMFA7 (343 vars) (Electrostatic)    2.523    0.533

Run 2

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.124    0.648
2 COMFA7 (343 vars) (Electrostatic)    1.155    0.352

Run 3

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.315    0.485
2 COMFA7 (343 vars) (Electrostatic)    2.455    0.515

Run 4

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.217    0.511
2 COMFA7 (343 vars) (Electrostatic)    2.120    0.489

Run 5

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.248    0.476
2 COMFA7 (343 vars) (Electrostatic)    2.477    0.524

Run 6

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.358    0.500
2 COMFA7 (343 vars) (Electrostatic)    2.357    0.500

Run 7

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.541    0.547
2 COMFA7 (343 vars) (Electrostatic)    2.107    0.453

Run 8

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.340    0.492
2 COMFA7 (343 vars) (Electrostatic)    2.418    0.508

Run 9

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.537    0.489
2 COMFA7 (343 vars) (Electrostatic)    2.653    0.511

Run 10

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.327    0.491
2 COMFA7 (343 vars) (Electrostatic)    2.410    0.509

Run 11

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.411    0.497
2 COMFA7 (343 vars) (Electrostatic)    2.441    0.503

Run 12

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.222    0.490
2 COMFA7 (343 vars) (Electrostatic)    2.316    0.510

Run 13

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.229    0.473
2 COMFA7 (343 vars) (Electrostatic)    2.486    0.527

Run 14

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.383    0.491
2 COMFA7 (343 vars) (Electrostatic)    2.472    0.509

Run 15

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.427    0.519
2 COMFA7 (343 vars) (Electrostatic)    2.247    0.481

Run 16

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.062    0.480
2 COMFA7 (343 vars) (Electrostatic)    2.231    0.520

Run 17

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.450    0.494
2 COMFA7 (343 vars) (Electrostatic)    2.513    0.506

Run 18

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.293    0.510
2 COMFA7 (343 vars) (Electrostatic)    2.200    0.490

Run 19

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.346    0.502
2 COMFA7 (343 vars) (Electrostatic)    2.329    0.498

Run 20

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.317    0.484
2 COMFA7 (343 vars) (Electrostatic)    2.467    0.516

Run 21

#                                  Norm.Coeff. Fraction
-                                  ----------- ---------
1 COMFA7 (343 vars) (Steric)             2.283    0.479
2 COMFA7 (343 vars) (Electrostatic)    2.485    0.521

Summary output
Standard Error of Predictions (Crossvalidated)
Run  #    Comp1    Comp2    Comp3    Comp4
---  -    --------- --------- --------- ---------
  1  1 pKd    1.038    1.130    1.348    1.305
Optimum # of components is 1.
R squared                      -0.583

=================================================================
以上是输出结果，不知道出了什么问题。有哪位大神能够赐教，不甚感激。

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1楼2018-02-13 22:46:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liuqiang68

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33楼2018-02-14 07:32:08