Software and online resources: Perspectives and potential applications

Abstract

Chemical databases arose as a tool for the storage of chemical structures and related information. Governmental agencies and others' initiatives from around the world have compiled chemical databases to serve specific purposes. After compilation, curation, implementation, and launch, the databases are maintained through continuous updates and corrections. Comparative analysis among databases allows for the detection of complementarity, redundancy, or uniqueness. In addition, it provides information about missing areas in property and/or chemical space. This is routinely performed in the drug discovery field, typically based on chemical structures. The translation of these analyses to other areas, such as flavor materials, is emerging. Discussed below are a number of currently available databases of use to those working in the food/flavor area. Representative software and online resources available for the chemoinformatic analysis of such databases is presented in the second section of this chapter. The last section presents the author's perspectives of the field and potential applications with the intent of motivating the use of chemoinformatic tools to the food chemistry field.