. Author manuscript; available in PMC: 2012 Jun 1.

Published in final edited form as: Bioorg Med Chem. 2011 Apr 24;19(11):3347–3356. doi: 10.1016/j.bmc.2011.04.042

Table 4.

PAT CoMFA Model.

Model	q²^a	SEP^b	Comp.^c	r²^d	SEE ^e	Steric	Electrostatic
1⁵	0.352	0.431	3	0.818	0.229	0.618	0.382
2	0.270	0.449	4	0.852	0.202	0.549	0.451
3	0.345	0.428	3	0.809	0.231	0.607	0.393
4	0.246	0.475	4	0.831	0.225	0.597	0.403
5	0.423	0.429	5	0.878	0.197	0.552	0.448
6	0.313	0.463	6	0.893	0.182	0.510	0.490

Footnotes: Models 1–6 were constructed as described in the text and the compounds in each set are listed in the Supplementary data.

q² is the cross validated r² derived from Leave-One-Out SAMPLS (LOO SAMPLS) cross validation analysis as implemented in SYBYL8.2.

SEP is the Standard Error of Prediction reported for the LOO SAMPLS analysis.

Comp. is the number of components used in the model;

r², non-cross-validated correlation coefficient.

SEE is the Standard Error of Estimate derived from the Non-Validated analysis.