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[交流] 【分享】QSAR竞赛：预测环境毒性（德国）

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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yalefield

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引用回帖:

Originally posted by whitewatercn at 2009-7-27 09:11:
竞赛年年有，看看热闹吧。

要玩就玩个大的：
百万美元巨奖的Netflix比赛历时三年，终于在最近几天决出了最后的结果。http://www.netflixprize.com//leaderboard

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