. 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 4.

Statistical results for the best neural network model NN11-3-1 and the PLS model

Model	r²	rmsd	q²	loormsd
NN11-3-1
TSET	0.91	0.225	0.82	0.316
PSET	0.93	0.282
PLS
TSET	0.83	0.303	0.78	0.353
PSET	0.87	0.415