. Author manuscript; available in PMC: 2015 Jan 1.

Published in final edited form as: Bioorg Med Chem. 2013 Nov 8;22(1):538–549. doi: 10.1016/j.bmc.2013.10.053

Table 4.

Leave-n-out cross-validation of the NN10-2-1 model with training cycles 150000

Set	r²	Rmsd	r²_test	testrmsd
1(62,31)	0.950	0.342	0.909	0.460
2(62,31)	0.954	0.324	0.926	0.423
3(62,31)	0.955	0.323	0.817	0.662

Average	0.953	0.330	0.883	0.515

1(74,19)	0.956	0.317	0.900	0.500
2(74,19)	0.950	0.337	0.945	0.370
3(74,19)	0.944	0.355	0.953	0.344
4(75,18)	0.961	0.301	0.793	0.679
5(75,18)	0.955	0.325	0.901	0.511

Average	0.953	0.327	0.898	0.481

Total Avg.	0.953	0.329	0.891	0.498