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All ZINC results should be understood as estimates of their true value, based on information that is available to us, and has been incorporated.

For instance, we define "endogenous human metabolites" as being all molecules that are in one of (currently 4) catalogs that we have labeled as containing only endogenous human metabolites. (http://zinc15.docking.org/catalogs/subsets/endogenous).

There can be two kinds of errors:

  • 1) The catalog has been mis-categorized. This is the best problem, because we can fix it! Just tell us which catalog has been wrongly categorized (see http://zinc15.docking.org/catalogs/subsets) and we will put it right, usually within a few days.
  • 2) The catalog is correctly categorized, but it contains individual molecules that are incorrectly categorized. In this case, much as we would like to help, you'll need to contact the original catalog curators to fix this problem. The good news is, they're generally receptive to getting free information that helps them improve their database. So everyone wins!

We expect ZINC will reveal errors in databases that it incorporates that have not been previously highlighted. We hope this will lead to, medium term, better curated public data for all of us.

Thank you for your understanding, and for your participation!

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John Irwin
San Francisco, Oct 14, 2015