用sybyl X 做Comfa, 总觉得哪里有问题,但是却弄不明白。
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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
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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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