. 2021 Jul 6;26(14):4116. doi: 10.3390/molecules26144116

Table 4.

Statistical results for all CoMFA models obtained with and without the region focus.

	No. Focus	d ^h = 0.3				w = 0.5
	No. Focus	d ⁱ = 0.5	d = 1.0	d = 1.5	d = 2.0	d = 0.5	d = 1.0	d = 1.5	d = 2.0
q²_LOO ^a	0.64	0.76	0.83	0.81	0.73	0.82	0.89	0.86	0.62
SEP ^b	0.18	0.15	0.13	0.14	0.14	0.13	0.11	0.12	0.18
N ^c	5	5	6	5	5	6	6	6	3
r ^{2 d}	0.99	0.99	0.99	0.99	0.99	0.99	0.99	0.99	0.93
SEE ^e	0.02	0.01	0.01	0.03	0.03	0.02	0.02	0.02	0.08
S ^f	0.53	0.49	0.50	0.52	0.52	0.53	0.52	0.55	0.58
E ^g	0.77	0.51	0.50	0.48	0.48	0.48	0.48	0.45	0.42
		w = 0.7				w = 0.9
		d = 0.5	d = 1.0	d = 1.5	d = 2.0	d = 0.5	d = 1.0	d = 1.5	d = 2.0
q ² _LOO		0.72	0.81	0.28	0.05	0.12	0.68	0.08	0.28
SEP		0.16	0.13	0.24	0.24	0.28	0.18	0.27	0.23
N		4	6	2	2	5	6	1	1
r ²		0.99	0.99	0.89	0.45	0.90	0.93	0.83	0.44
SEE		0.03	0.04	0.10	0.23	0.10	0.08	0.13	0.21
S		0.53	0.54	0.70	0.53	0.55	0.67	0.41	0.00
E		0.47	0.46	0.30	0.48	0.45	0.33	0.59	1.00

^a: q²_LOO, leave-one-out cross-validated coefficient; ^b: SEP, standard error of prediction; ^c: N, number of PLS components; ^d: r², regression coefficient without validation; ^e: SEE, standard non-cross validated error; ^f: S, steric contribution; ^g: E, electrostatic contribution. ^h: w = weight; ⁱ: d (Å) = distance between grid points; the best statistical model is highlighted in bold.