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Chemical Senses Advance Access originally published online on August 3, 2005
Chemical Senses 2005 30(7):547-557; doi:10.1093/chemse/bji048
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© The Author 2005. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oupjournals.org

Building a Tree of Knowledge: Analysis of Bitter Molecules

Sarah Rodgers, Johanneke Busch, Hans Peters and Elly Christ-Hazelhof

Unilever Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AT Vlaardingen, The Netherlands

Correspondence to be sent to: S. Rodgers, Unilever Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AT Vlaardingen, The Netherlands. e-mail: sarah.rodgers{at}unilever.com

A phylogenetic-like tree of structural fragments has been constructed to extract useful insights from a structural database of bitter molecules. The tree of structural fragments summarizes the substructural groups present in the molecules from the bitter database. These structural fragments are compared with a large number of random molecules to highlight substructures specific to bitter molecules. This organization of the structures enabled the detection of structure–activity relationships for the bitter molecules through the construction of R-tables. Key structural groups, able to distinguish between bitter and random molecules, were identified through an analysis of the tree. This information can be used to further understand which structural components are involved in producing a bitter taste.

Key words: bitter, molecular similarity, phylogenetic-like tree, R-tables, structure–activity relationships, taste


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