Journal of Cheminformatics

Table 6 Comparison with Literature Results on Sutherland Data Sets

From: jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

Data set	Best Encoding	$Q_{l o o}^{2}$	Sutherland	$Q_{l o o}^{2}$
ACE	AP2D	0.69	HQSAR	0.72
ACHE	ASP, AT3D	0.57	CoMSIA	0.49
BZR	ASP	0.56	CoMSIA	0.45
COX2	AT2D	0.55	CoMSIA	0.57
DHFR	ASP	0.76	CoMSIA	0.69
GPB	PHAP3PT2D	0.53	HQSAR	0.66
THERM	AT3D	0.53	2.5D	0.66
THR	RAD2 D, RAD3D	0.58	CoMSIA	0.72

Comparison to the best squared correlation coefficients given by Sutherland et al. (PLS on various descriptors), bold font indicate a result which is at least 5% better.

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ISSN: 1758-2946

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