Nama : Fitriani Choerunnisa

NPM : 11171013
Kelas : 3 FA 1
Penentuan Deskriptor
Training Set Deskriptor

Model Summary

Model R R Square Adjusted R Std. Error of the

Square Estimate
a
1 .941 .886 .783 909.27808119
b
2 .941 .886 .801 870.94094446
c
3 .938 .879 .805 862.14163111
d
4 .933 .871 .806 859.78043454
e
5 .926 .857 .800 872.90190055

a. Predictors: (Constant), CMA, E_ele, LogS, PC, LUMO, LogP,

E_total, MW, HOMO, MD
b. Predictors: (Constant), CMA, E_ele, LogS, LUMO, LogP, E_total,
MW, HOMO, MD
c. Predictors: (Constant), CMA, E_ele, LogS, LogP, E_total, MW,
HOMO, MD
d. Predictors: (Constant), CMA, LogS, LogP, E_total, MW, HOMO, MD
e. Predictors: (Constant), CMA, LogS, E_total, MW, HOMO, MD

1. Pemilihian Calon Prediktor :

 CMA,
 LogS,
 E_total,
 MW,
 HOMO,
 MD
 2. Kombinasi Deskriptor :
 Kombinasi 3

Kombinasi R
MD, Log S, HOMO 0,609
MD, HOMO, MW 0,647
HOMO, MD, CMA 0,734
MW, E_total, CMA 0,854
MD, CMA, MW 0,811
MD, E Total, HOMO 0,811
E Total, MD, Log S 0,773
Log S, MD, CMA 0, 718
LogS, E total, CMA 0,647
E Total, MW, HOMO 0,758
E Total, MD, MW 0,826
CMA, Log S, E total 0,654
LogS, E total, MW 0,832
CMA, HOMO, MW 0,658
HOMO, E Total, Log S 0,690
HOMO, MD, MW 0,647
CMA, Log S, MW 0,643
CMA,Log S, HOMO 0,198
CMA, E Total, HOMO 0,636
CMA, E total, MD 0,793

 Kombinasi 4

Kombinasi 4 R
MW, E Total, Log S, CMA 0,872
Log S, MW, MD, E total 0,844
MW, Log S, CMA, MD 0,812
HOMO, E Total, MD, MW 0,882
CMA, Log S, E total, HOMO 0,693
CMA, E total, MW, MD 0,897
HOMO, MD, CMA, Log S 0,736
CMA, LogS,E Total, MD 0,804
CMA, Log S, MW, HOMO 0,658
CMA, E Total, MW, HOMO 0,861
CMA, MD,HOMO, E Total 0,803
CMA, MW, HOMO, MD 0,824
MD, HOMO, MW, E total 0,827
MD, HOMO, Log S, MW 0,651
MW, E Total, MD, Log S 0,844
MD, E Total, HOMO, MW 0,835
  Kombinasi 5 :

Kombinasi 5 R
HOMO, E Total, MW, Log S, CMA 0,892
PC, E Total, MW, Log S, MD 0,846
MD, E Total, HOMO, CMA, MW 0,904
Log S, MD, MW, E Total, HOMO 0,845
Log S, MD, CMA, E Total, Log S 0,908
CMA, Log S, E Total, HOMO, MD 0,824
HOMO, E Total, Log S, MD, CMA 0,829

3. Persamaan :
LogIC50 = 2282,455 – (29,564*MD) + (5,785*MW) – (18,775*E Total) + (0,12*CMA)
– (1,436*Log S)
R = 0,908

Lampiran :
1. Training Set Deskriptor
Model Summary

Model R R Square Adjusted R Std. Error of the

Square Estimate
a
1 .941 .886 .783 909.27808119
b
2 .941 .886 .801 870.94094446
c
3 .938 .879 .805 862.14163111
d
4 .933 .871 .806 859.78043454
e
5 .926 .857 .800 872.90190055

a. Predictors: (Constant), CMA, E_ele, LogS, PC, LUMO, LogP,

E_total, MW, HOMO, MD
b. Predictors: (Constant), CMA, E_ele, LogS, LUMO, LogP, E_total,
MW, HOMO, MD
c. Predictors: (Constant), CMA, E_ele, LogS, LogP, E_total, MW,
HOMO, MD
d. Predictors: (Constant), CMA, LogS, LogP, E_total, MW, HOMO, MD
e. Predictors: (Constant), CMA, LogS, E_total, MW, HOMO, MD
 2. Kombinasi yang terpilih untuk persamaan

Model Summary

Model R R Square Adjusted R Std. Error of the

Square Estimate

1 .908a .825 .770 935.31717920

a. Predictors: (Constant), LogS, MD, CMA, E_total, MW

Coefficientsa

Model Unstandardized Coefficients Standardized t Sig.

Coefficients

B Std. Error Beta

(Constant) 2282.455 1340.015 1.703 .108

MD -29.564 12.143 -.358 -2.435 .027

MW 5.785 1.436 .545 4.030 .001

1
E_total -18.775 4.827 -.508 -3.890 .001

CMA .012 .004 .432 3.219 .005

LogS -1.436 1.062 -.156 -1.353 .195

a. Dependent Variable: LogIC50