Fig. 7: Endogenous human metabolites exhibiting high structural similarity to toxic compounds based on the SIC. | Communications Chemistry

Fig. 7: Endogenous human metabolites exhibiting high structural similarity to toxic compounds based on the SIC.

From: Structural Isomer Cumulative molecular fingerprinting method (SIC) for standardizing structural isomeric relationships

Fig. 7

For each toxic compound, the top nine endogenous metabolites with the smallest SICL distance from the toxic compound were selected from the HMDB and YMDB databases. Manual curation was performed to assess the potential toxicity or structural plausibility of each candidate. Examples include metabolites with functional groups or backbone structures closely resembling known toxic compounds, as well as cases judged unlikely to exhibit toxicity.

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