. 2017 Mar 5;22(3):404. doi: 10.3390/molecules22030404

Table 1.

Sequential search for the generation of the best 3D-QSAR. Models ^a.

Model No.	Model	q²	N	SEP	SEE	r²	F	Field Contributions
Model No.	Model	q²	N	SEP	SEE	r²	F	S	E	H	D	A
1	CoMSIA-S	0.393	1	0.668	0.432	0.746	47.005	1
2	CoMSIA-E	0.414	9	0.928	0.004	1.000	75,589.127		1
3	CoMSIA-H	0.493	9	0.863	0.007	1.000	26,900.499			1
4	CoMSIA-D	0.251	8	0.989	0.02	1.000	3582.73				1
5	CoMSIA-A	0.493	3	0.652	0.288	0.901	42.56					1
6	CoMSIA-SE	0.443	7	0.809	0.004	1.000	83,581.585	0.335	0.665
7	CoMSIA-SEH	0.439	2	0..663	0.203	0.948	135.576	0.193	0.432	0.375
8	CoMSIA-SEHD	0.437	10	0.973	0.000	1.000	5.92 × 10⁶	0.143	0.308	0.251	0.298
9	CoMSIA-SEHA	0.530	2	0.607	0.190	0.954	155.022	0.135	0.285	0.258		0.322
10	CoMSIA-SED	0.448	4	0.707	0.037	0.998	2115.698	0.193	0.412		0.394
11	CoMSIA-SEA	0.552	2	0.593	0.209	0.944	126.755	0.185	0.38			0.434
12	CoMSIA-SEDA	0.581	7	0.702	0.007	1.000	33,768.991	0.129	0.28		0.296	0.294
13	CoMSIA-SH	0.504	5	0.697	0.067	0.995	523.658	0.349		0.651
14	CoMSIA-SD	0.356	10	1.04	0.005	1.000	56,928.168	0.342			0.658
15	CoMSIA-SA	0.639	7	0.732	0.014	0.989	6334.553	0.387				0.613
16	CoMSIA-SHD	0.434	5	0.745	0.056	0.997	755.261	0.211		0.378	0.411
17	CoMSIA-SHA	0.579	7	0.703	0.021	1.000	3754.265	0.217		0.385		0.398
18	CoMSIA-SDA	0.599	10	0.821	0.001	1.000	823,177.397	0.185			0.397	0.418
19	CoMSIA-SHDA	0.594	6	0.659	0.021	1.000	4613.236	0.137		0.251	0.3	0.312
20	CoMSIA-EH	0.421	2	0.674	0.216	0.941	118.677		0.533	0.467
21	CoMSIA-ED	0.404	4	0.734	0.072	0.994	556.137		0.516		0.484
22	CoMSIA-EA	0.517	2	0.615	0.24	0.926	94.322		0.46			0.54
23	CoMSIA-EHD	0.424	2	0.672	0.198	0.950	143.245		0.352	0.307	0.341
24	CoMSIA-EHA	0.512	2	0.619	0.205	0.947	132.798		0.328	0.299		0.373
25	CoMSIA-EDA	0.586	7	0.698	0.011	1.000	13,051.808		0.321		0.339	0.34
26	CoMSIA-EHDA	0.557	9	0.807	0.001	1.000	1.71 × 10⁶		0.248	0.214	0.272	0.266
27	CoMSIA-HD	0.408	2	0.681	0.248	0.921	87.997			0.487	0.513
28	CoMSIA-HA	0.514	2	0.618	0.239	0.927	95.784			0.45		0.55
29	CoMSIA-HDA	0.596	5	0.63	0.051	0.997	907.891			0.289	0.35	0.361
30	CoMSIA-DA	0.626	8	0.813	0.003	1.000	154,958.201				0.492	0.508
31	CoMSIA-ALL	0.557	8	0.761	0.001	1.000	1.44 × 10⁶	0.103	0.225	0.192	0.242	0.239

^a q² = the square of the LOO cross-validation (CV) coefficient; N = the optimum number of components; SEP = standard error of prediction; SEE is the standard error of estimation of non CV analysis; r² is the square of the non CV coefficient; F is the F-test value. S, E, H, D and A are the steric, electrostatic, hydrophobic, hydrogen-bond donor and hydrogen-bond acceptor contributions, respectively.