The Chemical Space of Flavours

Ruddigkeit, Lars; Reymond, Jean-Louis (2014). The Chemical Space of Flavours. In: Martinez-Mayorga, Karina; Medina-Franco, José Luis (eds.) Foodinformatics - Applications of Chemical Information to Food Chemistry (pp. 83-96). Heidelberg, Germany: Springer 10.1007/978-3-319-10226-9_2

Full text not available from this repository. (Request a copy)

The flavour of foods is determined by the interaction of taste molecules with receptors in the mouth, and fragrances or aroma with receptors in the upper part of the nose. Here, we discuss the properties of taste and fragrance molecules, from the public databases Superscent, Flavornet, SuperSweet and BitterDB, taken collectively as flavours, in the perspective of the chemical space. We survey simple descriptor profiles in comparison with the public collections ChEMBL (bioactive small molecules), ZINC (commercial drug-like molecules) and GDB-13 (all possible organic molecules up to 13 atoms of C, N, O, S, Cl). A global analysis of the chemical space of flavours is also presented based on molecular quantum numbers (MQN) and SMILES fingerprints (SMIfp). While taste molecules span a very broad property range, fragrances occupy a narrow area of the chemical space consisting of generally very small and relatively nonpolar molecules distinct of standard drug molecules. Proximity searching in the chemical space is exemplified as a simple method to facilitate the search for new fragrances.

Item Type:

Book Section (Encyclopedia Article)


08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Ruddigkeit, Lars and Reymond, Jean-Louis


500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry








Sandra Tanja Zbinden Di Biase

Date Deposited:

03 Mar 2015 10:46

Last Modified:

03 Mar 2015 10:47

Publisher DOI:



Actions (login required)

Edit item Edit item
Provide Feedback