FoodInformatics: Applications of Chemical Information to Food Chemistry


The symposium took place on Monday, April 8, 2013 from 1:30 PM until approximately 5:30 PM in the New Orleans Morial Convention Center. The symposium was part of the ACS Meeting theme: Chemistry of Energy & Food. The main goal of the symposium was to continue encouraging the application, i.e., “repositioning” of chemoinformatic methods, commonly used in the pharmaceutical industry, to the food chemistry field. This goal is in line with the expansion of the boundaries of chemical information and the repurposing of food chemical databases for health-related benefits. The symposium was divided in two major parts: 1) theory and scope of chemical information and 2) food chemistry applications using chemoinformatic tools. Eight speakers from academia, industry and other research groups shared their leading expertise and vision of this emerging and promising area with about 40 attendees.

Gerald Maggiora (University of Arizona and the Translational Genomics Research Institute, United States) opened the symposium with an overview of chemical informatics pointing out that many applications have been focused for pharmaceutical research. Dr. Maggiora covered the general approaches to represent molecules and emphasized the major impact of molecular representation on many applications and interpretations of chemical information. He raised the important point that some descriptors are not amenable to describe numerical or categorical variables and the prominent examples are descriptors related with food chemistry such as taste and flavor. Dr. Maggiora mentioned that fuzzy methods can be conveniently applied to describe odors and fragrances, which are very complex in nature.

Jean-Louis Reymond (University of Berne, Switzerland) presented an approach to define the chemical space of flavors and fragrances. First, he summarized advances in the development and visualization of the Chemical Universe Database GDB, an impressive collection of virtual compounds well-known in the drug discovery field. Then, Dr. Reymond presented the major results of a chemoinformatic analysis of Superscent and Flavornet using the same approaches that his group has employed to navigate through GDB. In particular, he discussed an analysis of atom count and visualization of the chemical space covered by FF (Flavor and Fragrances) compounds.

Alberto Del Rio (University of Bologna, Italy) highlighted the significant role of food component natural compounds in epigenetic and metabolic pathways. Dr. Del Rio presented the concepts of nutriepigenomics and nutrimetabolomics, providing specific examples of dietary components that after metabolism are implicated in epigenetic events. He discussed ongoing efforts in his lab to use computational approaches with emphasis on pharmacophore-based techniques to systematically track molecular mechanisms involved in nutriepigenomics and nutrimetabolomics. In conclusion, Dr. Del Rio emphasized the need for comprehensive public databases of food chemicals that are readily accessible for drug discovery projects.

Quoc-Tuan Do (Greenpharma, France) explained the concept and principles of reverse pharmacognosy, highlighting the crucial role of chemoinformatic techniques, such as inverse screening to speed up the process of identifying the specific molecule (or molecules) responsible for the biological activity of an organism. Dr. Quoc-Tuan presented two successful examples of reverse pharmacognosy using Selnergy, a tool developed at Greenpharma to predict interaction energies of a ligand with a target protein based on docking. From his presentation it was clear that the principles of reverse pharmacognosy can be adapted to identify potential health-related benefits of food supplements.

Sebastian E. Ahnert (University of Cambridge, United Kingdom) could not present his paper due to unavoidable travel conflicts.

Christina L. Cole (United States Pharmacopeial Convention) described the major features of the Food Chemicals Codex (FCC), which is an online resource that puts together more than one thousand international standards for the identity and purity of food ingredients. She also elaborated on the integration of the information of the Reference Standards of the United States Pharmacopeia (USP) into the monographs of the Food Chemicals Codex. Dr. Cole presented an appealing spectrum and interplay between foods, food additives, functional food ingredients, dietary supplements, excipients and drugs. FCC is a clear example of the integration of compound database management of food chemicals.

David Evans (Elsevier, Switzerland) spoke about the progress in the development of the Reaxys database with particular emphasis on the retrieval of information related to food chemistry. Starting from a case study of food chemistry literature, Dr. Evans showed the features of Reaxys to extract information pertinent to chemical structures, physicochemical properties, chemical reactions, spectra, use and handling of chemicals. He also presented the visualization tools in the database to filter the information and links to external databases either public or in-house.

Helene Hopfer (University of California Davis, United States) provided an example of the application of multivariate statistical and visualization methods to analyze trace metal compositions in wine storage at different packing configurations and temperatures. Sensory, chemical and physical properties were analyzed. Just as in pharmaceutical applications, these data were analyzed with multivariate statistical methods. Canonical variate analysis plots of sensory data, such as aroma and flavor, were presented. Her talk was an excellent example of food chemistry that uses principal component analysis as a data visualization tool.

Piotr Minkiewicz (University of Warmia and Mazury in Olsztyn, Olsztyn, Poland) closed the symposium presenting the results of a bioinformatics study aimed at analyzing the distribution of epitopic fragments of the chicken egg allergens in the universal proteome. The rationale of this work was that the existence of common epitopes in proteins of different species can cause the appearance of cross reactivity. The BIOPEP database was used in this study. This comprehensive sequence database, developed by Dr. Minkiewicz and collaborators, can be searched online ( This study exemplifies one of the most active research areas in food chemistry that uses bioinformatics and cheminformatics tools, namely the identification of allergenic proteins in foods.

Our goal of bringing together experts from chemical information and food chemistry fields was fully accomplished. The presenters and attendees interacted and initiated potential collaborations, making this symposium a seed in the development of the FoodInformatics field.

José Medina-Franco and Karina Martinez-Mayorga, Symposium Organizers