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. 2013 Jun 19;29(13):i135–i144. doi: 10.1093/bioinformatics/btt244

Table 2.

AUC scores on 5-fold cross validation experiments for enzymatic-reaction likeness on the whole gold standard data

Diff-common feature vector
Diff-only feature vector
Fingerprint L1SVM L2SVM L1SVM L2SVM BASELINE RANDOM
CDK Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
CDK extended Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
CDK graph-only Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
CDK hybridization Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
E-state Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
KlekotaRoth Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
MACCS Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic
PubChem Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic