. Author manuscript; available in PMC: 2010 Dec 21.

Published in final edited form as: Chem Res Toxicol. 2009 Dec 21;22(12):1913–1921. doi: 10.1021/tx900189p

Table 2.

Statistical results obtained with all QSAR models for the external validation set of 3913 compounds.

Models	R²	MAE	Coverage (%)
kNN	0.66	0.44	19
RF	0.70	0.41	19
Hierarchical Clustering	0.41	0.58	66
NN	0.24	0.61	97
FDA MDL QSAR	0.29	0.60	95
TOPKAT	0.35	0.59	74