. Author manuscript; available in PMC: 2013 Oct 1.

Published in final edited form as: Mol Pharm. 2012 Aug 31;9(10):2912–2923. doi: 10.1021/mp300237z

Table 2.

FANN-QSAR performance comparisons with other reported QSAR methods.^*

	ECFP6-ANN-QSAR	FP2-ANN-QSAR	MACCS-ANN-QSAR	CoMFA	CoMSIA basic	HQSAR	EVA	NN (2.5D)	NN-ens (2.5D)
ACE
r² train	0.75	0.93	0.23	0.80	0.76	0.84	0.84	0.78	0.84
r² test	0.41	0.20	0.08	0.49	0.52	0.30	0.36	0.39	0.51
AchE
r² train	0.94	0.57	0.62	0.88	0.86	0.72	0.96	0.68	0.63
r² test	0.43	0.13	0.04	0.47	0.44	0.37	0.28	−0.04	0.21
BZR
r² train	0.76	0.78	0.78	0.61	0.62	0.64	0.51	0.62	0.66
r² test	0.31	0.08	0.06	0.00	0.08	0.17	0.16	0.39	0.34
COX2
r² train	0.73	0.76	0.89	0.70	0.69	0.70	0.68	0.65	0.65
r² test	0.28	0.22	0.23	0.29	0.03	0.27	0.17	0.31	0.32
DHFR
r² train	0.94	0.72	0.84	0.79	0.76	0.81	0.81	0.78	0.79
r² test	0.63	0.43	0.48	0.59	0.52	0.63	0.57	0.42	0.54

CoMFA, CoMSIA basic, HQSAR, EVA, NN (2.5D) and NN-ens (2.5D) performance indicators were taken from the work of Sutherland et al.³⁰ FANN-QSAR models were trained and tested on the identical training and test sets provided by Sutherland et al. for comparison purposes.