On 23 February 2011 14:02, Martin Guetlein
<martin.guetlein at googlemail.com>wrote:

> On Wed, Feb 23, 2011 at 10:53 AM, Nina Jeliazkova
> <jeliazkova.nina at gmail.com> wrote:
> > Hello All,
> >
> > In an exercise to reproduce an ECOSAR model, I've found the current
> > implementation of XLogP (CDK ) performs a bit different compared to
> KOWWIN
> > [1].
> >
> > http://tinyurl.com/xlogp-kowwin
>
> Hi Nina,
>
> I am not a CDK expert, but I just recently noticed that it contains
> two methods for LogP calculation.
> Have but have you tried the ALOGPDescriptor method (instead of
> XLOGPDescriptor) as well?
>
>

ALogP is so much worse that I didn't dare to send the comparison chart to a
public list :)


http://apps.ideaconsult.net:8080/ambit2/chart/xy?dataset_uri=http://apps.ideaconsult.net%3A8080%2Fambit2%2Fdataset%2F186293&feature_uris[]=http%3A%2F%2Fapps.ideaconsult.net%3A8080%2Fambit2%2Ffeature%2F430904&feature_uris[]=http://apps.ideaconsult.net:8080/ambit2/feature/114589


Nina

Regards,
> Martin
>
> >
> > This makes hard to reproduce the ECOSAR model, since it depends on LogP.
> > Also, LogP is an important parameter in many toxicity prediction models.
> >
> > This is why, I think it is an opportunity for everybody within OpenTox
> (and
> > outside) to create a better LogP prediction model from a dataset, which
> has
> > been recently made available to OpenTox . Models would be built
> preferably
> > via OpenTox API , but not necessary (in that case we could consider
> wrapping
> > the models into OpenTox API later) .
> >
> > Models can be then validated by OpenTox validation service at
> ALU-Freiburg
> > and best one(s) selected.
> >
> > The dataset is available via OpenTox dataset service (several formats via
> > HTTP Accept:mime-type header  )
> >
> > http://apps.ideaconsult.net:8080/ambit2/dataset/181563
> > http://apps.ideaconsult.net:8080/ambit2/dataset/181563
> >
> > (minimal) metadata
> > http://apps.ideaconsult.net:8080/ambit2/dataset/181563/metadata
> >
> > The target feature (experimental LogKow value) is at
> > http://apps.ideaconsult.net:8080/ambit2/feature/430867 )
> >
> > Would be nice to have a validated OpenTox LogP model (or more than one!)
> .
> >
> > Best regards,
> > Nina
> >
> > [1] http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
> > _______________________________________________
> > Development mailing list
> > Development at opentox.org
> > http://www.opentox.org/mailman/listinfo/development
> >
>
>
>
> --
> Dipl-Inf. Martin Gütlein
> Phone:
> +49 (0)761 203 8442 (office)
> +49 (0)177 623 9499 (mobile)
> Email:
> guetlein at informatik.uni-freiburg.de
>