Understanding and Classifying Metabolite Space and Metabolite-Likeness

Open Access

Peer-reviewed

Research Article

Julio E. Peironcely,

Affiliations TNO Research Group Quality and Safety, Zeist, The Netherlands, Division of Analytical Biosciences, Leiden/Amsterdam Centre for Drug Research, Leiden University, Leiden, The Netherlands, Netherlands Metabolomics Centre, Leiden, The Netherlands
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Theo Reijmers,

Affiliations Division of Analytical Biosciences, Leiden/Amsterdam Centre for Drug Research, Leiden University, Leiden, The Netherlands, Netherlands Metabolomics Centre, Leiden, The Netherlands
⨯
Leon Coulier,

Affiliations TNO Research Group Quality and Safety, Zeist, The Netherlands, Netherlands Metabolomics Centre, Leiden, The Netherlands
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Andreas Bender ,

* E-mail: ab454@cam.ac.uk (AB); hankemeier@lacdr.leidenuniv.nl (TH)

Affiliation Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, United Kingdom
⨯
Thomas Hankemeier

* E-mail: ab454@cam.ac.uk (AB); hankemeier@lacdr.leidenuniv.nl (TH)

Affiliations Division of Analytical Biosciences, Leiden/Amsterdam Centre for Drug Research, Leiden University, Leiden, The Netherlands, Netherlands Metabolomics Centre, Leiden, The Netherlands
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Metabolites
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Drug metabolism
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Cryptography
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Support vector machines
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Principal component analysis
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