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

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