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Table 9 The bioactivities (pIC50), predicted (pIC50) and residual of the model

From: QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

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
  1. The compounds with (*) are the test set, while the compounds without (*) are the train set