Serial numbers | Ligand name | QSAR set | Activity | PLS factors | Predicted activity | Pharm set | Fitness |
---|---|---|---|---|---|---|---|
1 | 228583 | Training | 4.427 | 4 | 4.49 | Inactive | 1.61 |
2 | 228954 | Training | 4.932 | 4 | 4.85 | Inactive | 1.6 |
3 | 228955 | Training | 6.523 | 4 | 6.67 | Active | 2.33 |
4 | 249273 | Training | 5.469 | 4 | 5.53 | 2.85 | |
5 | 249724 | Training | 6.097 | 4 | 6.31 | Active | 2.85 |
6 | 249884 | Training | 4.921 | 4 | 5.2 | Inactive | 2.85 |
7 | 250088 | Training | 5.18 | 4 | 5.18 | 1.58 | |
8 | 250090 | Training | 4.699 | 4 | 4.57 | Inactive | 1.57 |
9 | 250317 | Training | 6.523 | 4 | 6.5 | Active | 2.32 |
10 | 250500 | Training | 4.824 | 4 | 4.88 | Inactive | 2.36 |
11 | 250707 | Training | 5.42 | 4 | 5.41 | 2.79 | |
12 | 250749 | Training | 6.155 | 4 | 6.19 | Active | 2.79 |
13 | 250953 | Training | 5.538 | 4 | 5.5 | 2.29 | |
14 | 251499 | Training | 5.921 | 4 | 5.76 | 2.67 | |
15 | 389216 | Training | 5.538 | 4 | 5.47 | 2.53 | |
16 | 389217 | Training | 4.785 | 4 | 4.78 | Inactive | 2.2 |
17 | 389442 | Training | 5.523 | 4 | 5.57 | 2.55 | |
18 | 391002 | Training | 5.523 | 4 | 5.43 | 2.62 | |
19 | 394937 | Training | 5.745 | 4 | 5.78 | 2.8 | |
20 | 398239 | Training | 5.824 | 4 | 5.76 | 2.87 | |
21 | 398551 | Training | 6.222 | 4 | 6.3 | Active | 2.37 |
22 | 399313 | Training | 6.097 | 4 | 6.11 | Active | 2.98 |
23 | 399315 | Training | 5.745 | 4 | 5.59 | 2.19 | |
24 | 399360 | Training | 4.907 | 4 | 5 | Inactive | 1.51 |
25 | 399771 | Training | 5.056 | 4 | 5.2 | 2.86 | |
26 | 400560 | Training | 5.585 | 4 | 5.6 | 2.89 | |
27 | 400874 | Training | 6.699 | 4 | 6.46 | Active | 2.89 |
28 | 400973 | Training | 6.398 | 4 | 6.06 | Active | 2.75 |
29 | 401293 | Training | 5.658 | 4 | 5.73 | 1.5 | |
30 | 403127 | Training | 5.854 | 4 | 5.8 | 2.3 | |
31 | 437774 | Training | 6.523 | 4 | 6.65 | Active | 2.3 |
32 | 228528 | Test | 5.721 | 4 | 5.62 | 2.53 | |
33 | 228667 | Test | 5.018 | 4 | 5.22 | 1.64 | |
34 | 249906 | Test | 5.921 | 4 | 6.06 | 2.9 | |
35 | 387514 | Test | 5.456 | 4 | 5.58 | 2.4 | |
36 | 389002 | Test | 5.745 | 4 | 5.95 | 2.34 | |
37 | 389441 | Test | 4.857 | 4 | 4.78 | Inactive | 2.19 |
38 | 389443 | Test | 5.328 | 4 | 4.68 | 1.62 | |
39 | 398240 | Test | 6.097 | 4 | 5.85 | Active | 3 |
40 | 399773 | Test | 6.523 | 4 | 6.06 | Active | 2.29 |
41 | 400747 | Test | 6.155 | 4 | 5.76 | Active | 2.78 |
42 | 438662 | Test | 4.777 | 4 | 4.9 | Inactive | 2.22 |
43 | 438694 | Test | 5.523 | 4 | 5.74 | 2.39 |