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Table 7 Model parameters used in validating the model externally

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

Name pIC50 AATS6i ATSC8i GATS5s VR1_Dze C2SP3 YPred
1 5.8697 161.5169 48.7326 0.8808 292.3360 6 5.8575
20 5.8761 162.0662 40.5484 0.8599 336.7858 6 5.8355
25 5.7447 161.1486 43.7089 0.8297 443.9988 6 5.8080
26 5.7235 161.4648 47.3323 0.7449 293.8548 6 5.6361
4 5.8477 161.4031 48.9774 0.8945 288.8093 6 5.8647
41 5.7520 161.6404 55.2788 0.9363 360.7402 6 6.0801
42 5.9914 161.9008 47.3935 0.8602 358.8289 6 5.9095
43 5.9626 162.5176 82.5586 0.8348 356.6440 6 6.3221
48 5.6968 158.9117 24.3199 1.0608 405.1766 6 5.6558
5 5.8761 161.1950 49.3864 0.8916 288.7227 6 5.8413
52 5.5302 158.5990 38.7462 1.0551 405.2722 6 5.7680
53 5.6003 159.3748 13.5155 1.0230 410.7551 6 5.5391
57 5.6478 160.7295 22.3043 1.0283 421.4272 7 5.5005
58 5.1232 161.2564 29.4073 1.0188 398.3031 8 5.3008
6 5.7471 161.839 42.3780 0.8672 288.5304 6 5.8016
60 5.4498 163.1298 37.0344 0.8237 307.2417 7 5.5363
16 5.8794 162.1464 52.3900 0.6452 289.6975 6 5.6169
8 6.4685 161.2731 51.2615 0.8828 536.4764 6 6.0575