Connectionists: Environmental Toxicity Prediction Challenge

[Igor Tetko]

This challenge is organized by ICANN'09: International Conference on  
Artificial Neural  Networks, European Neural Network Society (ENNS)  
and CADASTER FP7 EU project.

Goals of this study: Develop in silico models to predict environmental  
toxicity of molecules against T. pyriformis using data from [1].   
Estimate the prediction intervals for new compounds. Further  
information can be found at http://www.cadaster.eu.

Structures of molecules and five datasets of descriptors are available:
Quantum Chemistry, E-state, DRAGON, SimulationsPlus and MOE descriptors

The users can generate new descriptors using structures of molecules  
provided at the web site of the challenge.

Important key dates
August 31 The submission of results is closed.
September 14-17 2009 The winner will be announced at the ICANN'09  
conference (there is no requirement to participate to this conference)

The winner will be identified according to the following criteria:
1) methods with Root Mean Squared Error (RMSE) non-significantly   
different to the method with lowest RMSE (according to the bootstrap  
test,  p<0.05) will be identified as the first-pass winners.
2) the method providing the best likelihood criteria between estimated  
and observed confidences for the blind test set as described in [2]  
will be  identified amid the first-pass winners.

Grand prize for the competition-winners is 1.000 Euro.

Igor V. Tetko, Terry W. Schultz and Wlodzislaw Duch

[1] Zhu, H.; Tropsha, A.; Fourches, D.; Varnek, A.; Papa, E.;  
Gramatica, P.; Oberg, T.; Dao, P.; Cherkasov, A.; Tetko, I. V.  
Combinatorial QSAR Modeling
of Chemical Toxicants Tested against Tetrahymena pyriformis J. Chem.  
Inf. Model. 2008, 48 (4), 766-784.
[2] Tetko, I. V.; Sushko, I.; Pandey, A. K.; Zhu, H.; Tropsha, A.;  
Papa, E.;  Oberg, T.; Todeschini, R.; Fourches, D.; Varnek, A.,  
Critical assessment of
QSAR models of environmental toxicity against Tetrahymena pyriformis:   
focusing on applicability domain and overfitting by variable selection  
J.
Chem. Inf. Model. 2008, 48 (9), 1733-46.


Dr. Igor V. Tetko
Institute of Bioinformatics and Systems Biology
Helmholtz Zentrum Muenchen
German Research Center for Environmental Health
Ingolstaedter Landstrasse 1,
D-85764 Neuherberg, Germany

Tel./Fax: +49-89-3187-3575/x85
e-mail: itetko at vcclab.org, itetko at gmail.com

http://www.vcclab.org
http://www.cadaster.eu -- see prediction challenge!
Are you looking for a PhD position? Please, have a look at http://www.cadaster.eu/node/34
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