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Conference Paper

Active Learning in the Drug Discovery Process

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons84153

Rätsch,  G
Department Empirical Inference, Max Planck Institute for Biological Cybernetics, Max Planck Society;

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Citation

Warmuth, M., Rätsch, G., Mathieson M, Liao, J., & Lemmen, C. (2002). Active Learning in the Drug Discovery Process. Advances in Neural Information Processing Systems, 1449-1456.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0013-DF09-B
Abstract
We investigate the following data mining problem from Computational Chemistry: From a large data set of compounds, find those that bind to a target molecule in as few iterations of biological testing as possible. In each iteration a comparatively small batch of compounds is screened for binding to the target. We apply active learning techniques for selecting the successive batches.