Table 1: Observed and predicted activities of the training, test and new test sets based on the model1. Activities were shown as pIC50 (µM). a: Test set, b: new test set. They are provided as an example data set in the package.
Name |
R |
Observed pIC50
|
Predicted pIC50 values |
Residues |
n1 |
|
1.89 |
1.62 |
0.27 |
n2 |
|
1.82 |
2.19 |
-0.37 |
n3 |
|
3.15 |
2.57 |
0.58 |
n4a
|
|
1.64 |
1.93 |
-0.29 |
n5b
|
|
1.74 |
1.67 |
0.07 |
n6 |
|
2.66 |
2.82 |
-0.16 |
n7 a
|
|
3.40 |
4.02 |
-0.62 |
n8 |
|
4.00 |
3.72 |
0.28 |
n9 |
|
4.00 |
3.94 |
0.06 |
n10 |
|
3.70 |
3.78 |
-0.08 |
n11 |
|
3.70 |
3.69 |
0.01 |
n12 |
|
3.00 |
2.39 |
0.61 |
n13 b
|
|
3.39 |
3.06 |
0.33 |
n14 a
|
|
3.00 |
3.08 |
-0.08 |
n15 |
|
2.92 |
3.10 |
-0.17 |
n16 |
Methyl |
2.07 |
2.64 |
-0.58 |
n17 |
Ethyl |
2.54 |
2.31 |
0.22 |
n18 |
i-Propyl |
2.35 |
2.38 |
-0.03 |
n19 |
t-Butyl |
1.77 |
1.10 |
0.67 |
n20 |
i-Butyl |
2.27 |
2.28 |
-0.01 |
n21 |
CH2OCH3 |
2.72 |
2.22 |
0.50 |
n22 |
CF3 |
2.66 |
2.69 |
-0.04 |
n23 |
Cyclopropyl |
2.80 |
2.46 |
0.33 |
n24 a
|
Cyclobutyl |
2.64 |
2.43 |
0.21 |
n25 b
|
Cyclohexyl |
2.14 |
2.48 |
-0.34 |
n26 |
Phenyl |
2.40 |
2.62 |
-0.22 |
n27 |
|
3.52 |
3.78 |
-0.26 |