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. Author manuscript; available in PMC: 2007 Oct 5.

Published in final edited form as: Bioorg Med Chem. 2007 Feb 11;15(8):2975–2992. doi: 10.1016/j.bmc.2007.02.013

Table 7.

Stability analysis of the predictive models built from the set of 104 tetrabenazine and lobeline analogs

	NN11-3-1 model
No.	Train r² (rmsd)	LOO q² (rmsd)	Test r² (rmsd)
1	0.91 (0.225)	0.82 (0.316)	0.93 (0.282)
2	0.93 (0.207)	0.83 (0.330)	0.89 (0.341)
3	0.93 (0.220)	0.81 (0.358)	0.92 (0.303)
4	0.92 (0.235)	0.84 (0.339)	0.88 (0.353)
5	0.93 (0.223)	0.80 (0.370)	0.94 (0.246)

Avg.	0.92 (0.222)	0.82 (0.343)	0.91 (0.305)
	PLS model
No.	Train r² (rmsd)	LOO q² (rmsd)	Test r² (rmsd)

1	0.83 (0.303)	0.78 (0.352)	0.87 (0.415)
2	0.84 (0.319)	0.79 (0.373)	0.86 (0.380)
3	0.83 (0.330)	0.78 (0.388)	0.91 (0.301)
4	0.85 (0.338)	0.80 (0.379)	0.86 (0.330)
5	0.85 (0.320)	0.80 (0.373)	0.83 (0.403)

Avg.	0.84 (0.322)	0.79 (0.373)	0.87 (0.366)