. Author manuscript; available in PMC: 2009 Aug 7.

Published in final edited form as: J Chem Inf Model. 2008 Mar 13;48(4):755–765. doi: 10.1021/ci8000259

Table 2.

Correlations among Ligand-Set Similarities Using Seven Different Fingerprints to Represent the Ligands^a

	Unity	MDL Keys	ECFP_4	FCFP_4	CATS	FEPOPS
Daylight	0.940	0.783	0.896	0.902	0.585	0.545
Unity		0.790	0.892	0.894	0.586	0.537
MDL Keys			0.829	0.811	0.593	0.530
ECFP_4				0.938	0.622	0.596
FCFP_4	average = 0.705 ± 0.171				0.599	0.578
CATS	randomized = 0.002 ± 0.011					0.365

Spearman rank-order correlation coefficients were calculated for the 249 × 249 square matrices that relate ligand sets. MDDR ligand sets were compared using SEA.