You are viewing the site in preview mode

Skip to main content

Table 1 The average Tanimoto similarity score for five classes of metabolites in the blood specimen for the MACCS and Pubchem fingerprint schemes with different reduction levels

From: Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach

Scheme Level Drug Microbial Plant Endogenous All
MACCS 0 0.3008 0.3531 0.3662 0.3211 0.3142
MACCS 0.1 0.2990 0.3489 0.3696 0.3190 0.3122
MACCS 0.2 0.2944 0.3536 0.3723 0.3188 0.3118
MACCS 0.3 0.3013 0.3578 0.3785 0.3211 0.3149
Pubchem 0 0.3048 0.3323 0.3873 0.2967 0.2968
Pubchem 0.1 0.3104 0.3390 0.3922 0.3012 0.3016
Pubchem 0.2 0.3167 0.3384 0.3974 0.3043 0.3053
Pubchem 0.3 0.3217 0.3395 0.4010 0.3071 0.3085
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us

\