Table 5. Statistical Data of QSAR Method with CoMSIA against Antiproliferative Activity on HT-29, M21, and MCF7 Cells.

	CoMSIA 1			CoMSIA 2
	model Aa (HT-29)	model Ba (M21)	model Ca (MCF7)	model Da (HT-29)	model Ea (M21)	model Fa (MCF7)
fields and parametersb	CoMSIA FF, similarity, IM2, LogP, MW	CoMSIA FF, similarity, IM2, LogP, MW	CoMSIA FF, similarity, IM2, LogP, MW	CoMSIA FF, MR	CoMSIA FF, MR	CoMSIA FF, MR
q2 c	0.684	0.660	0.670	0.618	0.619	0.569
r2cv d	0.697	0.668	0.680	0.612	0.609	0.551
STEPloo e	0.520	0.541	0.518	0.584	0.579	0.601
ONC f	6	6	6	6	6	6
SEENoValidation g	0.350	0.352	0.352	0.308	0.302	0.318
r2	0.863	0.859	0.852	0.893	0.896	0.879
F h	71.406 (n1 = 6, n2 = 68)	95.801 (n1 = 6, n2 = 68)	70.591 (n1 = 6, n2 = 68)	94.985 (n1 = 6, n2 = 68)	97.938 (n1 = 6, n2 = 68)	82.390 (n1 = 6, n2 = 68)

^aModels A, B, and C are optimized CoMSIA models with similarity descriptor. Models D, E, and F are CoMSIA models without similarity descriptor.

^bCoMSIA FF: steric, electrostatic, hydrophobic, donor, acceptor.

^cq² = cross-validated correlation coefficient from LOO.

^dr²_cv = cross-validated correlation coefficient (10 groups).

^eSTEP = standard error of prediction.

^fONC = optimal number of components.

^gSEE = standard error of estimate.

^hF = r²/(1 – r²).