[OTDev] LogP modeling challenge
Martin Guetlein martin.guetlein at googlemail.comWed Feb 23 13:02:46 CET 2011
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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
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