Table 1.

3D-QSAR statistical parameters of the seven Phase-derived sets of models.

PLS	r2a	SDb	Fc	Pd	RMSEe	Q2f	R-Pearsong
1	0.179	0.793	54.7	2.13e-12	0.532	0.382	0.647
2	0.387	0.687	78.8	2.94e-27	0.470	0.518	0.738
3	0.574	0.573	112.0	6.40e-46	0.469	0.521	0.763
4	0.737	0.452	173.4	1.31e-70	0.382	0.681	0.829
5	0.831	0.363	242.8	3.65e-93	0.338	0.751	0.868
6	0.872	0.316	279.6	8.18e-107	0.327	0.767	0.883
7	0.911	0.264	357.9	9.14e-125	0.301	0.802	0.901

^ar², value of r² of the regression.

^bSD, standard deviation of the regression.

^cF, variance ratio.

^dP, significance level of variance ratio.

^eRMSE, root-mean-square error.

^fQ²: value of Q² for the predicted activities.

^gR: r-Pearson, correlation between the predicted and observed selectivity index values for the test set.