ChemTastesDB: A curated database of molecular tastants

Abstract

The purpose of this work is the creation of a chemical database named <i>ChemTastesDB</i> that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail. The database includes 2944 verified and curated compounds divided into nine classes, which comprise the five basic tastes (sweet, bitter, umami sour and salty) along with four additional categories: tasteless, non-sweet, multitaste and miscellaneous. <i>ChemTastesDB</i> provides the following information for each tastant: name, PubChem CID, CAS registry number, canonical SMILES, class taste and references to the scientific sources from which data were retrieved. The molecular structure in the HyperChem (<i>.hin</i>) format of each chemical is also made available. In addition, molecular fingerprints were used for characterizing and analyzing the chemical space of tastants by means of unsupervised machine learning. <i>ChemTastesDB</i> constitutes a useful tool to the scientific community to expand the information of taste molecules and to assist <i>in silico</i> studies for the taste prediction of unevaluated and as yet unsynthetized compounds, as well as the analysis of the relationships between molecular structure and taste. The database is freely accessible at https://doi.org/10.5281/zenodo.5747393.