Beginning in the late 1980s InfoChem started to achieve a profound understanding of the storage and handling of chemical structure and reaction information. Specializing in the development of concepts for the selection of meaningful reaction database subsets, InfoChem created a sophisticated reaction type classification algorithm (CLASSIFY), based on a high quality reaction center detection module (ICMAP). Besides clustering of reaction databases and linking of different reaction databases, this software allows a reaction ‘similarity’ search. The world’s major vendors of chemical information have adopted this technology to enhance the reaction retrieval capabilities of their products. In our presentation we will discuss arising opportunities for this kind of software tools in regards of reaction database analysis and present the results obtained in a customer project. Furthermore we will show how network graphs can be used as visualization tools for reaction content.

Renaissance of reaction classification and visualization: History, definition and new use cases

254th National Meeting (2017)

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