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

Bulletin of the National Research Centre

Table 8 Continuation of the external validation of the model

Y_pred − Y_obs	(Y_pred − Y_obs)²	Y_mintrinin	(Y_mintrn − Y_obs)	(Y_mintrn − Y_obs)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

∑(Y_ob − Y_pred)² = 0.53041 ∑(Y_obs − Y ̅_train)² = 1.32576∴ R²test = 1 − (0.53041/ 1.32576) = 0.5304