. 2014 Jul 22;4:5775. doi: 10.1038/srep05775

Table 6. The evaluation of QSAR models which were constructed by a partial least squares (PLS) algorithm.

			Cross validation		Non-cross validation			Fraction
	CoMFA^*	CoMSIA	ONC	q²	r²	SEE	F	S	E	H	D	A
ONC	6	S	6	0.596	0.702	0.559	19.63	1.000		-	-	-
q²cv	0.682	H	6	0.544	0.784	0.475	30.31	-	-	1.000		-
r²	0.796	D	6	0.454	0.523	0.707	9.13	-	-	-	1.000
SEE	0.462	A	6	0.531	0.756	0.506	25.78	-	-	-	-	1.000
F	32.57	SH	6	0.525	0.807	0.450	34.85	0.376	-	0.624	-	-
		SD	6	0.503	0.701	0.560	19.50	0.627	-	-	0.373	-
		SA	6	0.578	0.785	0.475	30.41	0.436	-	-	-	0.564
		HD	6	0.512	0.769	0.492	27.70	-	-	0.666	0.334	-
		HA	6	0.562	0.802	0.455	33.78	-	-	0.547	-	0.453
		DA	6	0.499	0.808	0.449	35.00	-	-	-	0.312	0.688
		SHD	6	0.638	0.776	0.484	28.90	0.209	-	0.514	0.276	-
		SHA^*	6	0.676	0.812	0.444	35.99	0.235	-	0.434	-	0.331
		SDA	6	0.623	0.765	0.496	27.15	0.324	-	-	0.266	0.410
		HDA	6	0.624	0.773	0.487	28.43	-	-	0.445	0.252	0.302
		SEHD	6	0.652	0.776	0.484	28.90	0.209	0.000	0.514	0.276	-
		SEHA	6	0.673	0.812	0.444	35.99	0.235	0.000	0.434	-	0.331
		SEDA	6	0.631	0.765	0.496	27.15	0.324	0.000	-	0.266	0.410
		SHDA	6	0.625	0.777	0.483	29.05	0.163	-	0.328	0.231	0.279
		EHDA	6	0.627	0.773	0.773	28.43	-	0.000	0.445	0.252	0.302
		SEHDA	6	0.634	0.777	0.483	29.05	0.163	0.000	0.328	0.231	0.279

The above abbreviations represent:

A: Acceptor. D: Donor. E: Electrostatic. F: F-test value. H: Hydrophobic. ONC: Optimal number of components. PLS: partial least squares. S: Steric. SEE: Standard error of estimate. *: Optimum prediction model.