Table 6 Actual and predicted activities for the training set and the test set by HQSAR model.
Compound | Actual pIC50 | Predicted pIC50 |
|---|---|---|
4 | 5.39 | 5.23 |
5b | 4.85 | 4.84 |
6a | 5.07 | 4.86 |
7a | 5.85 | 5.49 |
7b | 5.25 | 5.11 |
8a | 5.36 | 5.17 |
8b | 4.92 | 4.79 |
9 | 6.24 | 6.27 |
9b | 6.37 | 5.89 |
11 | 5.33 | 5.39 |
12 | 6.19 | 6.21 |
13 | 6.33 | 6.34 |
14 | 5.85 | 5.77 |
16 | 5.32 | 5.37 |
17 | 5.48 | 5.51 |
18 | 5.74 | 5.57 |
19 | 5.62 | 5.63 |
20 | 5.38 | 5.38 |
21 | 4.89 | 4.92 |
22 | 5.68 | 5.63 |
25 | 6.17 | 6.10 |
26 | 5.82 | 5.92 |
27 | 5.51 | 5.42 |
28(temp) | 6.66 | 6.62 |
30a | 6.48 | 6.52 |
30b | 6.11 | 6.14 |
31 | 6.17 | 6.07 |
32 | 5.82 | 5.96 |
33a | 4.68 | 4.53 |
34 | 4.85 | 4.78 |
35 | 4.52 | 4.58 |
Test set | Â | Â |
5a | 5.27 | 5.27 |
6b | 5.00 | 4.99 |
10 | 6.07 | 5.98 |
15 | 6.20 | 6.06 |
23 | 5.85 | 5.25 |
24 | 5.96 | 6.21 |
29 | 5.47 | 5.53 |
33b | 4.72 | 4.31 |