Table 9 The bioactivities (pIC50), predicted (pIC50) and residual of the model
Structure | Bioactivities(pIC50) | Predicted(pIC50) | Residual |
|---|---|---|---|
1* | 5.8697 | 5.8575 | 0.0122 |
2 | 6.1308 | 6.0889 | 0.0419 |
3 | 5.7447 | 5.7767 | − 0.0310 |
4* | 5.8477 | 5.8647 | − 0.0170 |
5* | 5.8761 | 5.8413 | 0.0348 |
6 | 5.7471 | 5.8016 | − 0.0544 |
7 | 6.3372 | 5.9952 | 0.3421 |
8* | 6.4685 | 6.0575 | 0.4110 |
9 | 6.0809 | 6.1495 | − 0.0686 |
10 | 5.7610 | 5.6714 | 0.0906 |
11 | 5.7496 | 5.8640 | − 0.1144 |
12 | 5.7852 | 5.8690 | − 0.0848 |
13 | 5.9666 | 5.9944 | − 0.0278 |
14 | 5.7352 | 5.7595 | − 0.0243 |
15 | 5.5986 | 5.4421 | 0.1565 |
16* | 5.8794 | 5.6169 | 0.2625 |
17 | 5.9136 | 5.8413 | 0.0723 |
18 | 5.9914 | 5.8049 | 0.1865 |
19 | 5.6430 | 5.7113 | − 0.0674 |
20* | 5.8761 | 5.8355 | 0.0406 |
21 | 5.7610 | 5.8648 | − 0.1020 |
22 | 5.8013 | 5.8464 | − 0.0450 |
23 | 5.9393 | 5.7953 | 0.1430 |
24 | 5.7144 | 5.7631 | − 0.0487 |
25* | 5.7447 | 5.8080 | − 0.0633 |
26* | 5.7235 | 5.6361 | 0.0875 |
27 | 5.6968 | 5.8680 | − 0.1722 |
28 | 5.6478 | 5.6913 | − 0.0435 |
29 | 5.7447 | 5.9183 | − 0.1736 |
30 | 5.6402 | 5.4665 | 0.1737 |
31 | 5.4855 | 5.5797 | − 0.0943 |
32 | 5.5544 | 5.5653 | − 0.0109 |
33 | 5.8297 | 5.8392 | − 0.0095 |
34 | 5.7447 | 5.9110 | − 0.1672 |
35* | 5.7595 | 6.1619 | − 0.4025 |
36 | 6.2596 | 6.1104 | 0.1492 |
37 | 6.5850 | 6.4285 | 0.1566 |
38 | 6.6021 | 6.2714 | 0.3307 |
39 | 5.7090 | 5.8368 | − 0.1268 |
40 | 5.6946 | 5.7957 | − 0.1011 |
41* | 5.7520 | 6.0801 | − 0.3281 |
42* | 5.9914 | 5.9095 | 0.0819 |
43* | 5.9626 | 6.3221 | − 0.3595 |
44 | 6.0223 | 5.8656 | 0.1568 |
45 | 5.7986 | 5.7778 | 0.0208 |
46 | 5.7986 | 5.8829 | − 0.0843 |
47 | 5.8239 | 5.8352 | − 0.0113 |
48* | 5.6968 | 5.6558 | 0.0410 |
49 | 5.7033 | 5.6116 | 0.0917 |
50 | 5.6946 | 5.6849 | 0.0098 |
51 | 5.6968 | 5.7200 | − 0.0242 |
52* | 5.5302 | 5.7680 | − 0.2388 |
53* | 5.6003 | 5.5391 | 0.0612 |
54 | 5.7282 | 5.6032 | 0.1249 |
55 | 5.7282 | 5.6806 | 0.0476 |
56 | 5.7545 | 5.8740 | − 0.1196 |
57* | 5.6478 | 5.5005 | 0.1473 |
58* | 5.1232 | 5.3008 | − 0.1776 |
59 | 5.6289 | 5.7336 | − 0.1046 |
60* | 5.4498 | 5.5363 | − 0.0865 |
61 | 5.6383 | 5.6725 | − 0.0342 |