Supplementary material on "Supervised de novo reconstruction of metabolic pathways from metabolome-scale compound sets"

5-fold cross-validation

• AUC and AUPR

Topological properties of the reaction network

• Topological properties of the reaction network

Distribution of the catalytic types of the known and predicted reactions

• Distribution of the catalytic types of the known and predicted reactions

de novo prediction results

• Diff-common, Tanimoto coefficient >= 0.5
• Diff-only, Tanimoto coefficient >= 0.5
• Diff-common, Tanimoto coefficient > 0.0
• Diff-only, Tanimoto coefficient > 0.0