Chemical compounds can be characterized in many different ways. Depending on the level of detail we have as to the composition, we can easily end up with very general or very specific descriptions. The representation of the available information is crucial in lots of use cases, where the actual chemical knowledge drives further important decisions. These use cases include quite "simple" ones, like the checking of compounds' uniqueness, but also very complex ones, like the coverage of the patent space by a certain Markush structure. The presentation will provide a review of the existing solutions for these problems within a suite of informatics tools, a comprehensive knowledge management solution for chemical sciences. The motivation behind the development of these resources will be described, a vision on how they can be used by others, and successful user stories along with the exciting science behind them.

From molecular formulas to Markush structures: Different levels of knowledge representation in chemistry

251st National Meeting (2016)

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