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. 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 Pinf
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; Pinf = 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.