title: Building a tree of knowledge: analysis of bitter molecules.
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.
authors.affiliation: Unilever Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AT Vlaardingen, The Netherlands. sarah.rodgers@unilever.com
authors.forename: Sarah
authors.initials: S
authors.lastname: Rodgers
authors.forename: Johanneke
authors.initials: J
authors.lastname: Busch
authors.forename: Hans
authors.initials: H
authors.lastname: Peters
authors.forename: Elly
authors.initials: E
authors.lastname: Christ-Hazelhof
mesh_terms: D000465:Algorithms; D016000:Cluster Analysis; D016208:Databases, Factual; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry / Q000145:classification / Q000494:pharmacology; D013268:Stimulation, Chemical; D013329:Structure-Activity Relationship; D013649:Taste
chemical_list: D009930:Organic Chemicals