Comment by echelon
3 days ago
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.
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).