Table 3 Actual and predicted activities of the training set and the test set molecules with R1 and R2 fragment contributions.
| Â | Â | Â | Fragment Contributions | |
|---|---|---|---|---|
Compound | Actual pIC 50 | Predicted pIC 50 | R1 | R2 |
4 | 5.39 | 5.23 | 0.39 | 0.40 |
5b | 4.85 | 4.84 | 0.38 | 0.02 |
6a | 5.07 | 4.86 | 0.02 | 0.40 |
7a | 5.85 | 5.49 | 0.65 | 0.40 |
7b | 5.25 | 5.11 | 0.65 | 0.02 |
8a | 5.36 | 5.17 | 0.34 | 0.40 |
8b | 4.92 | 4.79 | 0.34 | 0.02 |
9 | 6.24 | 6.27 | 1.44 | 0.40 |
9b | 6.37 | 5.89 | 1.44 | 0.02 |
11 | 5.33 | 5.24 | 0.40 | 0.40 |
12 | 6.19 | 5.98 | 1.15 | 0.40 |
13 | 6.33 | 6.16 | 1.32 | 0.40 |
14 | 5.85 | 5.65 | 0.81 | 0.40 |
16 | 5.32 | 5.10 | 0.26 | 0.40 |
17 | 5.48 | 5.19 | 0.36 | 0.40 |
18 | 5.74 | 5.60 | 0.76 | 0.40 |
19 | 5.62 | 5.40 | 0.56 | 0.40 |
20 | 5.38 | 5.19 | 0.36 | 0.40 |
21 | 4.89 | 4.72 | -0.12 | 0.40 |
22 | 5.68 | 5.40 | 0.56 | 0.40 |
25 | 6.17 | 5.97 | 1.14 | 0.40 |
26 | 5.82 | 5.67 | 0.83 | 0.40 |
27 | 5.51 | 5.50 | 0.66 | 0.40 |
28(temp) | 6.66 | 6.64 | 1.80 | 0.40 |
30a | 6.48 | 6.44 | 1.60 | 0.40 |
30b | 6.11 | 6.06 | 1.60 | 0.02 |
31 | 6.17 | 6.24 | 1.41 | 0.40 |
32 | 5.82 | 5.78 | 0.94 | 0.40 |
33a | 4.68 | 4.73 | -0.11 | 0.40 |
34 | 4.85 | 4.74 | -0.10 | 0.40 |
35 | 4.52 | 4.44 | -0.40 | 0.40 |
Test set | Â | Â | Â | Â |
5a | 5.27 | 5.22 | 0.38 | 0.40 |
6b | 5.00 | 4.48 | 0.02 | 0.02 |
10 | 6.07 | 6.24 | 1.40 | 0.40 |
15 | 6.20 | 6.16 | 1.32 | 0.40 |
23 | 5.85 | 5.74 | 0.90 | 0.40 |
24 | 5.96 | 6.44 | 1.60 | 0.40 |
29 | 5.47 | 5.81 | 0.97 | 0.40 |
33b | 4.72 | 4.35 | -0.11 | 0.02 |