[OTDev] LogP modeling challenge
Nina Jeliazkova jeliazkova.nina at gmail.comWed Feb 23 10:53:00 CET 2011
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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 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
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