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Estimation of the applicability domain of kernel-based machine learning models for virtual screening

<p>Abstract</p> <p>Background</p> <p>The virtual screening of large compound databases is an important application of structural-activity relationship models. Due to the high structural diversity of these data sets, it is impossible for machine learning based QSAR model...

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Bibliografiske detaljer
Main Authors: Fechner Nikolas, Jahn Andreas, Hinselmann Georg, Zell Andreas
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2010-03-01
Serier:Journal of Cheminformatics
Online adgang:http://www.jcheminf.com/content/2/1/2
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