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Active Learning in the Drug Discovery Process

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Citation

Warmuth, M., Rätsch, G., Mathieson, M., Liao, J., & Lemmen, C. (2002). Active Learning in the Drug Discovery Process. In T. Dietterich, S. Becker, & Z. Ghahramani (Eds.), Advances in Neural Information Processing Systems 14 (pp. 1449-1456). Cambridge, MA, USA: MIT Press.


Cite as: https://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.