List Of Toxicity Databases Suitable For Bioinformatics And Chemoinformatics
Entering edit mode
11.2 years ago

Hi all,

as an aside in my research, I'm facing the need to incorporate structural information of chemicals and their effects in humans in a massive (comprehensive) fashion. My naive intuition was that, since this is (should be) a topic of broad interest, there would be a reference resource providing such information properly delineated.

To my surprise, there is no such a resource, at least none that I know of. I list below the ones that I've found the more close to my needs, and specify why, still, they are not handy for me.

  • Comparative Toxicogenomics Database: It provides a chemicals - disease file that is curated, with a considerable amount of relationships. For some reason, chemicals are difficult to map to other chemoinformatics databases.
  • SIDER, OFFSIDES (from PharmGKB), etc: These databases are more easy to parse and, certainly, one can extract chemical information. However, these are restricted to drug molecules (a narrow space), and I'm rather more interested in more exhaustive lists.
  • ToxNet: Well... this is a website integrating different databases (environmental hazards, carcinogenic potency, ...). In my opinion, this is impractical to download (if possible) and parse.

I know I'm missing stuff, but I think this short list is quite representative of what I've found around. Do you guys know a resource, or at least a publication, that might fit my needs? I need a database that includes as many chemicals as possible (not restricted to drug molecules) and their effects on humans.

Thanks a lot!


Entering edit mode
11.2 years ago
Will 4.5k

A common misconception: because its a useful resource someone must have done it and posted the results somewhere.

That being said, you should take a look at the Chemble database ( They have a large collection of compounds and the proteins they effect.


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