Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

Bulletin of the National Research Centre

Table 4 Calculations of the external prediction correlation coefficient (R_ext²) of the test set data

Name	Apol	ATSC8m	ATSC7s	SM1_Dzm	SpAbs_Dzs	ZMIC4	Y_exp	Y_pred	(Y_exp- Y_pred)	(Y_exp − Y_mtrn)	(Y_exp- Y_pred)²	(Y_exp − Y_mtrn)²
1	69.8382	− 85.778	4.200617	1.282063	337.8195	25.44033	5.057	5.009	0.048895	0.222726	0.002391	0.049607
12	72.93179	− 768.015	23.75772	1.282063	363.9795	27.10589	4.560	4.607	− 0.0474	− 0.27442	0.002246	0.075305
16	78.58738	− 55.6998	− 7.88985	1.531328	410.3691	26.61358	5.136	5.407	− 0.27107	0.301313	0.073478	0.090789
20	70.68641	− 437.171	35.74556	1.400586	358.2108	27.26468	4.583	4.695	− 0.11219	− 0.25158	0.012587	0.063291
22	69.72841	− 264.142	28.89506	1.649852	341.7769	27.13952	4.500	4.478	0.022508	− 0.33404	0.000507	0.111586
23	74.582	− 584.449	37.55379	1.649852	387.9617	28.57307	4.579	4.584	− 0.00388	− 0.25489	1.51E−05	0.064969
27	72.822	− 221.898	20.36558	1.649852	372.1313	27.99117	4.758	4.699	0.059326	− 0.07681	0.00352	0.0059
29	74.582	− 114.504	19.85069	1.649852	386.4599	27.625	5.151	5.063	0.087798	0.316425	0.007709	0.100125
33	79.38258	− 558.235	4.732507	1.638094	402.6387	28.98203	5.017	5.228	− 0.21109	0.182055	0.044557	0.033144
37	75.3772	− 488.134	41.10432	1.756617	380.9881	28.52711	5.031	5.089	− 0.05886	0.195814	0.003465	0.038343
39	70.10182	− 368.441	15.09024	1.638094	334.5215	28.33253	4.622	4.466	0.155737	− 0.2128	0.024254	0.045286
40	73.19541	− 399.582	15.59836	1.638094	361.4098	28.21521	4.706	4.715	− 0.00863	− 0.1288	7.45E−05	0.016588
										Sum	0.174802	0.694934

R_test² = 1 − \(\frac{{\sum ({Y}_{\mathrm{pred}}-{Y}_{\mathrm{exp}})}^{2}}{\sum ({Y}_{\mathrm{exp}}-{{Y}_{\mathrm{mtraining}})}^{2}}\) = 0.174802/ 0.694934
R_pred² = 0.7485
where Y_exp and Y_pred are the experimental and predicted pIC₅₀ of the test set compounds