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echelon

You could build a heuristic risk score against each molecule:

- What functional groups does it have?

- How many functional groups does it have?

- How much electron delocalization does it have?

- How much of that electron delocalization is PAHs?

- Does the molecule participate in redox reactions?

Etc.

Basically check to see which molecules can generate free radicals, strip DNA, convert to dangerous metabolites, etc.

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It's call QSAR https://en.wikipedia.org/wiki/Quantitative_structure%E2%80%9... They may use a hundred of properties to guess the effect of the molecule.

Once you have that trained, you'll be able to publish it and dramatically improve the current SoTA!

I wish it was as easy as this - while there are known toxicophores/no-go functional groups in medchem, there is going to be a big dearth of data on non-acute (e.g. not hERG, hepatotoxicity, etc) toxicity, which is really what the question is here: what are the marginal risks/rewards from eating existing food X (since we know it's probably not acutely toxic).

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