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Chemical Senses Advance Access published online on August 3, 2005
Chemical Senses, 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
Accepted July 12, 2005

Article

Building a Tree of Knowledge: Analysis of Bitter Molecules

Sarah Rodgers 1*, Johanneke Busch 1, Hans Peters 1, and Elly Christ-Hazelhof 1

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

* To whom correspondence should be addressed.
Sarah Rodgers, E-mail: sarah.rodgers{at}unilever.com


  Abstract

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.

Keywords: bitter; molecular similarity; phylogenetic-like tree; R-tables; structure-activity relationships; taste.
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