|
Compound
|
Y Obs.
|
Y Pred.
|
Residual
|
|
1a |
-0.37
|
-0.32
|
-0.05
|
|
2
|
0.18
|
0.23
|
-0.05
|
|
3
|
0.22
|
0.27
|
-0.05
|
|
5
|
0.28
|
0.22
|
0.06
|
|
7
|
0.26
|
0.15
|
0.11
|
|
II
|
0.54
|
0.77
|
-0.23
|
|
31
|
0.90
|
0.85
|
0.05
|
|
32
|
0.74
|
0.67
|
0.06
|
|
33
|
1.00
|
0.79
|
0.21
|
|
36
|
0.57
|
0.67
|
-0.10
|
|
37b |
1.20
|
1.05
|
0.15
|
|
39
|
1.04
|
0.78
|
0.26
|
|
41
|
0.65
|
0.88
|
-0.23
|
|
42
|
0.87
|
0.91
|
-0.04
|
|
44
|
0.82
|
0.98
|
-0.16
|
aPredicted as the highest affinity compound
bPredicted as the lowest affinity compound |