. 2012 May 18;13(5):6009–6025. doi: 10.3390/ijms13056009

Table 2.

Results of CoMSIA models using combinations of the 5 field descriptors.

Model	Descriptors	LOO cross q²/SEP	Group cross q²/SEP	Bootstrap r²	Bootstrapped SEE	Non-validated r²/SEE
1	S and E	0.474/0.970	0.490/0.955	0.865 ± 0.043	0.479 ± 0.262	0.857/0.507
2	D and A	0.410/1.056	0.360/1.100	0.797 ± 0.066	0.599 ± 0.339	0.750/0.687
3	S, E and H	0.520/0.929	0.523/0.923	0.788 ± 0.044	0.593 ± 0.198	0.767/0.637
4	S, E and D	0.482/0.976	0.477/0.983	0.862 ± 0.034	0.496 ± 0.234	0.826/0.565
5	S, E and A	0.523/0.923	0.524/0.922	0.906 ± 0.023	0.373 ± 0.163	0.902/0.436
6	E, D and H	0.500/0.945	0.468/0.975	0.834 ± 0.055	0.528 ± 0.301	0.833/0.574
7	E, A and	H 0.511/0.923	0.500/0.933	0.757 ± 0.048	0.622 ± 0.296	0.765/0.639
8	S, E, D and A	0.519/0.927	0.535/0.938	0.922 ± 0.019	0.379 ± 0.169	0.827/0.556
9	S, E, D and H	0.503/0.942	0.560/0.886	0.834 ± 0.047	0.530 ± 0.274	0.816/0.574
10	S, E, A and H	0.521/0.925	0.533/0.892	0.785 ± 0.062	0.596 ± 0.321	0.808/0.585
11	S, D, A and H	0.453/0.996	0.484/0.987	0.870 ± 0.021	0.476 ± 0.174	0.833/0.562
12	S, E, D, A and H	0.502/0.956	0.519/0.940	0.879 ± 0.051	0.437 ± 0.251	0.899/0.445