CCL: Environmental Toxicity Prediction Challenge
- From: Jan Labanowski <janl-x-speakeasy.net>
- Subject: CCL: Environmental Toxicity Prediction Challenge
- Date: Fri, 24 Jul 2009 15:05:45 EDT
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 . Estimate the prediction
intervals for new compounds. Further information can be found at
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
to the method with lowest RMSE (according to the bootstrap test, p<0.05)
identified as the first-pass winners.
Secondly, the method providing the best likelihood criteria between estimated
observed confidences for the blind test set as described in  will be
identified amid the first-pass winners.
Igor V. Tetko, Terry W. Schultz and Wlodzislaw Duch
 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.
 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
e-mail: itetko#,#vcclab.org, itetko#,#gmail.com
see prediction challenge!