CCL: Environmental Toxicity Prediction Challenge

 Sent to CCL by: Jan Labanowski [janl]|[speakeasy.net]
 Forwarding at request of Dr. Tetko:
 Environmental Toxicity Prediction Challenge
 This challenge is organized by ICANN'09: International Conference on Artificial
 Neural  Networks, European Neural Network Society (ENNS) and CADASTER 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.
 Five datasets of descriptors are available:
 Quantum Chemistry, E-state, DRAGON, SimulationsPlus and MOE descriptors
 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 criteria defined below. It is
 expected that the winner as well as other participants will submit articles
 describing their methodological approaches  for publication in a peer-reviewed
 journal (under discussion).
 Criteria for success
 Firstly, 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.
 Secondly, 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.
 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#,#vcclab.org, itetko#,#gmail.com
 http://www.vcclab.org
 http://www.cadaster.eu --
 see prediction challenge!