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Table 8 Continuation of the external validation 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

Ypred − Yobs (Ypred − Yobs)2 Ymintrinin (Ymintrn − Yobs) (Ymintrn − Yobs)2
− 0.0122 0.0001 5.8285 − 0.0412 0.0017
− 0.0406 0.0017 5.8285 − 0.0477 0.0023
0.0633 0.0040 5.8285 0.0838 0.0070
− 0.0875 0.0076 5.8285 0.1040 0.0110
0.0160 0.0003 5.8285 − 0.0192 0.0004
0.3281 0.1077 5.8285 0.0765 0.0058
− 0.0819 0.0067 5.8285 − 0.1629 0.0265
0.3595 0.1292 5.8285 − 0.1341 0.0170
− 0.0410 0.0017 5.8285 0.1317 0.0173
− 0.0348 0.0012 5.8285 − 0.0477 0.0023
0.2388 0.0570 5.8285 0.2983 0.0880
− 0.0612 0.0037 5.8285 0.2282 0.0521
− 0.1473 0.0217 5.8285 0.1807 0.0326
0.1776 0.0315 5.8285 0.7053 0.4974
0.0544 0.0020 5.8285 0.0814 0.0066
0.0865 0.0075 5.8285 0.3787 0.14344
− 0.2625 0.0689 5.8285 − 0.0509 0.0026
− 0.4110 0.1689 5.8285 − 0.6400 0.4096
  1. ∑(Yob − Ypred)2 = 0.53041 ∑(Yobs − Y ̅train)2 = 1.32576 R2test = 1 − (0.53041/ 1.32576) = 0.5304