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

BACKGROUND: 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 models, which rely on a specific training set, to give relia...

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Autores principales: Fechner, Nikolas, Jahn, Andreas, Hinselmann, Georg, Zell, Andreas
Formato: Artigo
Lenguaje:Inglês
Publicado: BioMed Central 2010
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC2851576/
https://ncbi.nlm.nih.gov/pubmed/20222949
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-2-2
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