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.

    More detailed introduction can be found here, data can be downloaded at this page and results submitted here.

    Important key dates

  • June 1 The submission of results is open.
  • August 31 The submission of results is closed.
  • September 10 New submission deadline
  • September 12 New submission deadline
  • September 14-17 2009 The winner will be announced at the ICANN'09 conference.
  • September 15 Final results are available here and experimental values can be downloaded here.

    The winner will be identified according to the criteria defined below and (s)he will receive a prize. 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). Information on how you can participate can be found here.
    Grand prize for the competition-winners is 1.000 € !
    See summary of results.

    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.