Hypothesis
|
Total cost
|
Cost differencea
|
RMSD
|
Corr. (r)
|
Featuresb
|
Test set correlation coefficient
|
---|
Hypo 1
|
81.24
|
121.98
|
0.804
|
0.977
|
HBD, PI, RA, HY, HY
|
0.917
|
Hypo 2
|
81.44
|
121.78
|
0.813
|
0.976
|
HBD, PI, RA, HY, HY
|
0.902
|
Hypo 3
|
81.80
|
121.42
|
0.836
|
0.975
|
HBD, PI, RA, HY, HY
|
0.882
|
Hypo 4
|
82.13
|
121.09
|
0.852
|
0.974
|
HBD, PI, RA, HY, HY
|
0.861
|
Hypo 5
|
83.00
|
120.22
|
0.907
|
0.971
|
HBD, PI, RA, HY, HY
|
0.899
|
Hypo 6
|
85.49
|
117.73
|
1.035
|
0.962
|
HBD, PI, RA, HY, HY
|
0.901
|
Hypo 7
|
86.57
|
116.65
|
1.082
|
0.959
|
HBD, PI, RA, HY, HY
|
0.872
|
Hypo 8
|
86.75
|
116.47
|
1.085
|
0.958
|
HBD, PI, RA, HY
|
0.859
|
Hypo 9
|
86.87
|
116.35
|
1.098
|
0.957
|
HBD, PI, RA, HY, HY
|
0.862
|
Hypo 10
|
87.53
|
115.9
|
1.111
|
0.956
|
HBD, PI, RA, HY, HY
|
0.875
|
- Null cost = 203.22; fixed cost = 74.77; configuration cost = 15.59.
- aCost difference = null cost – total cost.
- bHBD, hydrogen-bond donor; PI, positive ionizable; RA, ring aromatic; HY, hydrophobic.