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 |