Beginning in the late 1980s InfoChem started to develop a profound understanding of the storage and handling of chemical structure and reaction information. A major challenge in reaction searching emerged in 1989, when InfoChem acquired an exclusive license to a reaction database (SPRESI) of (initially) 1.8 million reaction records. Since the reaction database management systems (REACCS and ORAC) commercially available at that time could not handle more than 500,000 records, InfoChem was forced to conceive concepts for the selection of meaningful subsets of reaction databases and for performing reaction search algorithms. 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. Besides clustering of reaction databases and linking of different reaction databases, this software allows a reaction 'similarity' search (RTS). The world's major vendors of chemical information have adopted this technology to enhance the reaction retrieval capabilities of their products. More recent developments at InfoChem have resulted in a processing tool for the algorithmic detection of name reactions in any reaction database, and the development of smart reaction search operators such as the �All-in-one� reaction search, both of which are based on the company's fundamental software and technology assets. This talk will briefly outline the background and technology of these algorithms, and present some end-user orientated applications derived from these technologies in detail: �ICNameRXN� and �all-in-one� reaction search (RSA).

Novel tools and techniques in reaction searching: “Name Reaction” and “All-In-One” reaction searches

243rd National Meeting (2012)

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