. Author manuscript; available in PMC: 2010 Jul 2.

Published in final edited form as: J Phys Chem A. 2005 Jul 28;109(29):6387–6391. doi: 10.1021/jp051105x

TABLE 1.

Correlations of Inhibitory Potencies with Energy and SASA Terms

Eq.	Sampling	α × 10⁻² [mol/kcal]	β × 10⁻² [mol/kcal]	γ × 10⁻² [Å⁻²]	κ	SD	r²	RMSE
Eq.	Sampling	α × 10⁻² [mol/kcal]	β × 10⁻² [mol/kcal]	γ × 10⁻² [Å⁻²]	κ	SD	r²	LNO^b	LOO^c	LSO^d
1 ^a	minimization	-	-	1.566 ± 0.350	−14.30 ± 0.98	1.128	0.435	1.646	1.785	1.750
1	MD (200 ps)	-	-	1.656 ± 0.251	−11.75 ± 1.04	1.101	0.627	1.338	1.469	1.478
4	MD (8×25 ps)	1.639 ± 0.421	2.231 ± 0.649	1.121 ± 0.235	−5.785 ± 1.588	0.862	0.845	0.931	1.008	1.012

No conformational sampling, just the minimized ligand structures used.

No omission of compounds.

Leave-one-out cross-validation.

Leave-several-out cross-validation: random selection of a 6-member test set, repeated 200 times.