Hi Paul,
We are using RDKit along with R, instead of scikit-learn, though the
general idea is the same.
Using a "good" dataset of compounds with known biological property you can
train a model using an algorithm such as Random Forests.
This model, can later be used on a new dataset to predict the
aforementioned biological property.
What you actually do, is finding correlations between the chemical
properties and a known biological property of compounds.
This can be applied to any problem where there is the need to predict a
biological property.
Hope this helps a bit.
Kind regards,
Christos
--
Christos Kannas
Sent from my Galaxy Note!
On Mar 19, 2013 3:42 PM, <paul.czodrow...@merckgroup.com> wrote:
> Dear RDKitters,
>
> anyone worked with RDKit (data processing & descriptor calculation) &
> scikit-learn (train Random Forests) and could share some experiences with
> setting up/defining a domain of applicability?
>
> Cheers & Thanks so far,
> Paul
>
>
> P.S.: Just resent this mail, since the last mail contained typos which
> might make future searches for keywords in the mailing list quite
> challenging... ;)
>
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