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Classifying 'drug-likeness' with kernel-based learning methods

: Müller, K.-R.; Rätsch, G.; Sonnenburg, S.; Mika, S.; Grimm, M.; Heinrich, N.


Journal of chemical information and modeling 45 (2005), No.2, pp.249-253
ISSN: 1549-9596
ISSN: 0095-2338
EISSN: 1520-5142
Journal Article
Fraunhofer FIRST ()

In this article we report about a successful application of modern machine learning technology, namely Support Vector Machines, to the problem of assessing the 'drug-likeness' of a chemical from a given set of descriptors of the Substance. We were able to drastically improve the recent result by Byvatov et al. (2003) on this task and achieved an error rate of about 7% on unseen compounds using Support Vector Machines. We see a very high potential of such machine learning techniques for a variety of computational chemistry problems that occur in the drug discovery and drug design process.