Tautomers and similarity searching

User e05b1833aa

23-04-2013 11:55:05


IJC has the capability to detect tautomers as duplicate structures, f.e. when importing new structures into a database (provided that tautomer recognition is activated). However, I noted that when performing similarity searches, different tautomers of the same structure will get different (Tanimoto) similarities to the same query structure. This may be logical, but given that IJC can perceive tautomers, would it be possible to invoke this during similarity searching also?

Under the current behaviour interesting structural analogues may be missed simply because they are drawn in the 'wrong' tautomeric form.

Or am I missing an important setting?

ChemAxon 2bdd02d1e5

25-04-2013 08:41:08

Hi, currently this is not possible. We would like to improve similarity search settings in IJC in the near future. I will note also your idea.

Thanks for your feedback!