Thanks to the exemplary approach to data sharing by the crystallographic community the Cambridge Structural Database (CSD) now contains over 915,000 entries and the rate of growth continues to rise. This rich resource of organic and metal-organic crystal structures helps us to expand our knowledge across many research fields and is already used by some in the food industry. This short talk will explore what food and fragrance molecules are currently in the CSD and attempt to identify the overlap between compounds in the CSD and public databases of food and fragrance molecules. Along the way we will highlight some of the fascinating structures we find, from the different polymorphs of chocolate to the structures derived from fine wines. We will go on to look at how our structural informatics tools could be used on some of these molecules and explore how the food and fragrance industries could use these tools to gain new insights to help create the next food sensation or number one selling scent. We will conclude by looking to the future and asking you what we can do to help these industries benefit more from cheminformatics methods.

Using structural data in the food and fragrance industries

255th National Meeting (2018)

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