Budka, M. and Gabrys, B., 2010. Ridge regression ensemble for toxicity prediction. Procedia Computer Science, 1 (1), pp. 193-201.
This is the latest version of this eprint.
Full text not available from this repository.
Official URL: http://www.sciencedirect.com/science?_ob=Publicati...
Traditional methods of assessing chemical toxicity of various compounds require tests on animals, which raises ethical concerns and is expensive. Current legislation may lead to a further increase of demand for laboratory animals in the next years. As a result, automatically generated predictions using Quantitative Structure–Activity Relationship (QSAR) modelling approaches appear as an attractive alternative. Due to sparsity of the chemical space, making this kind of predictions is however a difficult task. In this paper we propose a purely data–driven, rigorous and universal methodology of QSAR modelling, based on ensemble of relatively simple ridge regressors trained in various subspaces of the chemical space, selected using an iterative optimization procedure. The model described has been developed without using any domain knowledge and has been evaluated within the Environmental Toxicity Prediction Challenge CADASTER 2009, which has attracted over 100 participants from 25 countries. The presented approach was chosen as one of the First–Pass Winners, with predictive power non–significantly different to the highest ranked method, developed by the experts in the area of QSAR modelling and toxicology.
|Additional Information:||International Conference on Computational Science, ICCS 2010|
|Uncontrolled Keywords:||QSAR modelling, Toxicity prediction, Ensemble models, Data–driven regression|
|Subjects:||Generalities > Computer Science and Informatics > Artificial Intelligence|
Generalities > Computer Science and Informatics
Science > Chemistry
|Group:||School of Design, Engineering & Computing > Smart Technology Research Centre|
|Deposited By:||Dr Marcin Budka|
|Deposited On:||21 Oct 2010 19:04|
|Last Modified:||07 Mar 2013 15:38|
Available Versions of this Item
- Ridge regression ensemble for toxicity prediction. (deposited 05 Mar 2010 21:43)
- Ridge regression ensemble for toxicity prediction. (deposited 21 Oct 2010 19:04) [Currently Displayed]
|Repository Staff Only -|
|BU Staff Only -|
|Help Guide -||Editing Your Items in BURO|