Functional Group and Substructure Searching as a Tool in Metabolomics

Masaaki Kotera; Andrew G. McDonald; Sinéad Boyce; Keith F. Tipton

doi:10.1371/journal.pone.0001537

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Open Access

Peer-reviewed

Research Article

Functional Group and Substructure Searching as a Tool in Metabolomics

Masaaki Kotera ,

*To whom correspondence should be addressed. E-mail: koteram@tcd.ie

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland
⨯
Andrew G. McDonald,

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland
⨯
Sinéad Boyce,

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland
⨯
Keith F. Tipton

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland
⨯

Functional Group and Substructure Searching as a Tool in Metabolomics

Masaaki Kotera,
Andrew G. McDonald,
Sinéad Boyce,
Keith F. Tipton

Published: February 6, 2008
https://doi.org/10.1371/journal.pone.0001537

About the Authors

Masaaki Kotera

*To whom correspondence should be addressed. E-mail: koteram@tcd.ie

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland

Andrew G. McDonald

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland

Sinéad Boyce

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland

Keith F. Tipton

Affiliation School of Biochemistry and Immunology, Trinity College, Dublin, Ireland

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: MK. Performed the experiments: MK. Analyzed the data: KT MK AM SB. Contributed reagents/materials/analysis tools: MK AM. Wrote the paper: KT MK SB.

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Enzymes
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Functional groups
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Database searching
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Chemical compounds
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Enzyme metabolism
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Alcohols
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Xenobiotic metabolism
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Enzyme structure
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