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yalefield金虫 (文坛精英)
老汉一枚
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【分享】QSAR竞赛：预测环境毒性（德国）
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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 ethodological 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! [ Last edited by lei0736 on 2009-11-24 at 21:10 ] |
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