Hi
As Nils has mentioned this is fingerprint dependent. ECFP4 have the
significant cutoff ~0.4, see https://pubs.acs.org/doi/10.1021/ci7004498
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2018-07-04 8:44 GMT+02:00 Nils Weskamp <nils.wesk...@gmail.com>:
> Dear Phuong,
>
> unfortunately, there is no generic answer to this question since it is
> highly dependent on the fingerprint, the type of compounds, your
> specific application and also your chemical intuition. I can only
> recommend to test a range of different cutoff values and to see how
> happy you are with the results.
>
> If you have access to a list of analogs that you definitely want to find
> ("known actives") and a large set of known irrelevant compounds, you
> might be able to use statistical analyses to derive some kind of
> "optimal" threshold.
>
> If we are talking about path-oriented fingerprints (like the RDKit
> Chemical Fingerprints) and "normal" drug-like molecules, I would
> typically go down to 0.70 - 0.75 and then manually weed out false hits.
>
> Hope this helps,
> Nils
>
> Am 04.07.2018 um 02:24 schrieb Phuong Chau:
> > To whom it may concern,
> >
> > I was working on finding a group of possible neighbors (similar)
> > chemicals based on Tanimoto Similarity. I am not sure what is the
> > optimal cutoff for finding similar chemicals. I searched online and they
> > said it is 0.85 but there are also many exceptions they mentioned about.
> > Do you have any suggestions?
> >
> > Thank you so much for your help
> >
> >
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