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?

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