Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling

Journal of the Egyptian National Cancer Institute

Table 2 External validation of the selected model

ID	ATSC5p	GATS7e	VR2_Dzs	ZMIC3	ZMIC4	Y_exp	Y_pred	(Y_exp – Y_pred)	(Y_exp – Y_mtrng)	(Y_exp – Y_pred)²	(Y_exp – Y_mtrng)²
10	3.158387	0.832666	13.67159	27.5155	25.91358	3.93	4.08	-0.150	-0.660	0.020	0.435
16	-1.72771	0.983945	22.10245	38.34185	36.4481	4.95	5.23	-0.280	0.360	0.080	0.129
18	0.415765	1.010939	13.98274	37.49586	36.12086	5.22	5.02	0.190	0.630	0.040	0.397
19	-1.61582	0.867801	14.44765	36.7727	35.8813	5.04	4.89	0.140	0.450	0.020	0.203
25	4.038224	1.120313	11.92254	38.35934	37.15472	5.04	4.70	0.340	0.450	0.110	0.203
30	-1.69198	0.400794	14.24406	29.02303	27.59978	4.30	4.11	0.190	-0.290	0.030	0.084
32	-2.67056	0.354307	19.20165	30.28259	28.95225	4.00	4.03	-0.030	-0.590	0.001	0.348
35	-2.74816	0.40653	14.33373	30.44555	29.00592	4.30	4.33	-0.030	-0.290	0.001	0.084
36	-3.1579	0.379647	13.6011	31.80867	30.41389	4.00	4.41	-0.410	-0.590	0.165	0.348
37	-0.91779	0.490773	13.44224	30.23823	28.84345	4.30	4.19	0.100	-0.290	0.011	0.084
									Sum	0.484	2.315
									\({{\mathrm{R}}^{2}}_{\mathrm{pred}}=1-\frac{{\sum (\mathrm{Yexp}-\mathrm{Ypred })}^{2}}{{\sum (\mathrm{Yexp}-\mathrm{Ymtrng })}^{2}}\)		\(=1-\frac{0.484}{2.315}\)
											\({{\mathrm{R}}^{2}}_{\mathrm{pred}}=0.791\)