ChemTastesDB: A curated database of molecular tastants

GARCÍA, FERNANDO

Food Chemistry: Molecular Sciences

Oxford: Elsevier Ltd.

Año: 2022 vol. 4

2666-5662

he purpose of this work is the creation of a chemical database named ChemTastesDB that includes both organicand inorganic tastants. The creation, curation pipeline and the main features of the database are described indetail. The database includes 2944 verified and curated compounds divided into nine classes, which comprise thefive basic tastes (sweet, bitter, umami sour and salty) along with four additional categories: tasteless, non-sweet,multitaste and miscellaneous. ChemTastesDB provides the following information for each tastant: name, Pub-Chem CID, CAS registry number, canonical SMILES, class taste and references to the scientific sources from whichdata were retrieved. The molecular structure in the HyperChem (.hin) format of each chemical is also madeavailable. In addition, molecular fingerprints were used for characterizing and analyzing the chemical space oftastants by means of unsupervised machine learning. ChemTastesDB constitutes a useful tool to the scientificcommunity to