. 2019 May 21;20(10):2510. doi: 10.3390/ijms20102510

Table 1.

Statistical parameters and field combinations for comparative molecular similarity indices analysis (CoMSIA).

Model	q²	N	SEP	SEE	r²_ncv	F	Field Contributions
Model	q²	N	SEP	SEE	r²_ncv	F	S	E	H	D	A
CoMSIA-S	0.293	3	1.042	0.903	0.470	20.383	1
CoMSIA-E	0.534	10	0.893	0.476	0.867	40.592		1
CoMSIA-H	0.317	4	1.032	0.788	0.602	25.722			1
CoMSIA-D	0.253	8	1.112	1.031	0.359	4.482				1
CoMSIA-A	0.520	5	0.871	0.638	0.743	38.785					1
CoMSIA-SE	0.519	10	0.907	0.417	0.898	54.799	0.314	0.686
CoMSIA-SEH	0.534	8	0.879	0.216	0.977	110.701	0.183	0.492	0.324
CoMSIA-SEHD	0.628	7	0.779	0.382	0.910	94.448	0.159	0.458	0.260	0.123
CoMSIA-SEHA	0.688	7	0.713	0.332	0.933	128.486	0.131	0.346	0.177		0.347
CoMSIA-SED	0.626	9	0.793	0.382	0.913	73.600	0.245	0.639		0.116
CoMSIA-SEA	0.725	7	0.670	0.350	0.925	114.665	0.182	0.387			0.421
CoMSIA-SEDA	0.765	7	0.620	0.327	0.934	132.475	0.154	0.357		0.099	0.389
CoMSIA-SH	0.316	4	1.033	0.772	0.618	27.502	0.408		0.592
CoMSIA-SD	0.364	19	1.128	0.525	0.862	17.433	0.814			0.186
CoMSIA-SA	0.572	7	0.836	0.484	0.857	55.453	0.344				0.656
CoMSIA-SHD	0.426	3	0.939	0.799	0.585	32.396	0.219		0.479	0.303
CoMSIA-SHA	0.529	6	0.870	0.483	0.855	64.909	0.201		0.303		0.496
CoMSIA-SDA	0.719	7	0.678	0.404	0.900	83.485	0.235			0.210	0.555
CoMSIA-SHDA	0.673	7	0.731	0.366	0.918	103.744	0.156		0.240	0.164	0.440
CoMSIA-EH	0.550	10	0.877	0.391	0.911	63.307		0.537	0.427
CoMSIA-ED	0.616	9	0.804	0.407	0.902	64.163		0.856		0.144
CoMSIA-EA	0.701	6	0.693	0.408	0.896	95.020		0.498			0.502
CoMSIA-EHD	0.641	8	0.771	0.376	0.915	85.695		0.525	0.343	0.132
CoMSIA-EHA	0.691	7	0.710	0.390	0.925	115.138		0.390	0.234		0.376
CoMSIA-EDA	0.752	7	0.636	0.366	0.918	103.539		0.453		0.111	0.437
CoMSIA-EHDA	0.742	8	0.654	0.311	0.942	128.936		0.341	0.211	0.093	0.355
CoMSIA-HD	0.428	9	0.981	0.528	0.834	35.186			0.804	0.196
CoMSIA-HA	0.537	6	0.862	0.493	0.849	61.685			0.426		0.574
CoMSIA-HDA	0.682	10	0.738	0.331	0.936	90.828			0.356	0.155	0.490
CoMSIA-DA	0.705	11	0.716	0.465	0.876	39.132				0.240	0.760
CoMSIA-ALL	0.734	7	0.659	0.320	0.937	138.360	0.110	0.304	0.156	0.100	0.330

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_ncv 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. No statistically significant models were found for CoMFA.