Table 2.

Calibration and Prediction (Leave-10%-Out and Leave-one-out Cross-Validation) Statistics for the ANN QSAR Models. See Table 1 Caption for a Description of the Experiments

Model	Descriptors				L10%O			LOO
		rcal	scal	rpre	spre	q2	rpre	spre	q2
1	all 45 E1–E5	0.968	0.215	0.489	0.749	−0.045	0.540	0.722	0.014
2	overall best 36 E1–E5	0.960	0.239	0.514	0.736	−0.113	0.573	0.703	0.081
3	overall best 27 E1–E5	0.904	0.367	0.536	0.725	0.023	0.623	0.671	0.249
4	overall best 18 E1–E5	0.838	0.469	0.426	0.776	0.013	0.435	0.773	−0.043
5	overall best 9 E1–E5	0.767	0.551	0.476	0.755	0.093	0.444	0.769	0.068
6	position best 36 X	0.958	0.246	0.509	0.739	−0.218	0.532	0.727	0.024
7	position best 27 X	0.929	0.317	0.561	0.710	0.112	0.446	0.768	−0.091
8	position best 18 X	0.865	0.431	0.439	0.771	−0.074	0.599	0.688	0.259
9	position best 9 X	0.727	0.589	0.496	0.745	0.148	0.498	0.744	0.168