. Author manuscript; available in PMC: 2008 Feb 15.

Published in final edited form as: Bioorg Med Chem. 2006 Nov 29;15(4):1749–1770. doi: 10.1016/j.bmc.2006.11.037

Table 3.

Characteristics of the PC&S and FP QSAR models

Test-system	QSAR model	H	K₀	s	r	q²	P_inf
DPPH radical	PC&S	9	-	0.332	0.889	0.760	0.999
	FP	5	0.1	0.294	0.934	0.775	0.892
			0.2	0.212	0.966	0.907	0.955
			0.3	0.211	0.967	0.888	0.982
X/XO	PC&S	7	-	0.289	0.789	0.522	0.999
	FP	5	0.1	0.181	0.945	0.801	0.928
			0.2	0.185	0.942	0.791	0.968
			0.3	0.176	0.948	0.821	0.988
			0.4	0.234	0.906	0.303	0.994
BM cells	PC&S	11	-	0.656	0.781	0.587	0.999
	FP	8	0.1	0.423	0.932	0.802	0.931
			0.2	0.305	0.965	0.897	0.959
			0.3	0.438	0.927	0.792	0.979

K₀ = threshold of the optimality criterion (Eq. 9); s = standard deviation of approximation by a QSAR model; P_inf = part of the information contained in initial variables (descriptors) and accounted for by H latent variables. Characteristics of the optimal QSAR models are indicated in bold.