With the acquisition of the SPRESI database in 1989, which at that time contained 1.8 million reactions, InfoChem was forced to conceive concepts for the selection of meaningful subsets of reaction databases. Based on a high quality reaction center detection module (ICMAP), InfoChem developed a sophisticated reaction type classification application (CLASSIFY) that is still unique to this day. Using CLASSIFY and applying tailored filters on reaction attributes like yield, relevance of journal, and number of examples per ClassCode, InfoChem generated ChemReact, a subset of the SPRESI data collection. This database contains over 524,000 unique reactions, each of them representing one distinct reaction type.With the development of the free iPad and iPhone app, InfoChem decided to make ChemReact publicly available free of charge. This talk will briefly outline the history of the database and present the free app SPRESImobile that enables easy and intuitive access to this valuable data collection.

ChemReact: A free database containing more than 524,000 reactions available at your fingertips

245th National Meeting (2013)

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