Dr Alex Clark, Collaborative Drug Discovery (Canada) & Leah Rae McEwan, Cornell University/IUPAC - Mixtures: informatics for formulations and consumer products

Presentation - pdf

We will describe a new standard for capturing the composition of mixtures in a machine readable hierarchical form. The existence of such datastructures alongside an ecosystem of data and tools allows the substances of consumer products, drug formulations, benchtop chemistry and many other industries to be used for informatics studies. This is analogous to the way that cheminformatics and bioinformatics have had a major impact on the pharmaceutical industry, allowing the leveraging of large databases for exploratory research. We will show some examples of how such tools can make a difference to formulations R&D.