. Author manuscript; available in PMC: 2009 Feb 17.

Published in final edited form as: Protein Pept Lett. 2007;14(9):903–916. doi: 10.2174/092986607782110257

Table 1.

Calibration and Prediction (Leave-10%-out and Leave-one-out Cross-Validation) Statistics for the MLR QSAR Models. Model 1 was Obtained with all 45 E₁–E₅ Descriptors, Models 2–5 were Obtained by Eliminating in Each Step 9 Descriptors with the Lowest Correlation Coefficient, and Models 6–9 were Obtained by Eliminating in Each Step and for each Position in a Nona-Peptide the Descriptor with Minimum Correlation Coefficient

Model	Descriptors				L10%O			LOO
Model	Descriptors	r_cal	s_cal	r_pre	s_pre	q²	r_pre	s_pre	q²
1	all 45 E₁–E₅	0.866	0.510	0.676	0.633	0.377	0.685	0.625	0.403
2	overall best 36 E₁–E₅	0.839	0.534	0.665	0.641	0.396	0.664	0.642	0.385
3	overall best 27 E₁–E₅	0.786	0.583	0.644	0.657	0.380	0.634	0.664	0.363
4	overall best 18 E₁–E₅	0.716	0.636	0.590	0.693	0.324	0.591	0.692	0.330
5	overall best 9 E₁–E₅	0.659	0.664	0.599	0.687	0.355	0.595	0.690	0.350
6	position best 36 X	0.838	0.535	0.666	0.641	0.396	0.668	0.639	0.395
7	position best 27 X	0.825	0.534	0.700	0.613	0.467	0.709	0.605	0.484
8	position best 18 X	0.717	0.636	0.596	0.689	0.335	0.591	0.693	0.328
9	position best 9 X	0.664	0.680	0.602	0.685	0.359	0.599	0.687	0.354