CINF 95 |
| Guenter Grethe1, Peter Loew2, Hans Kraut2, Heinz Saller2, and Heinz Matuszczyk2. (1) Scientific Affairs, MDL Information Systems, 14600 Catalina St., San Leandro, CA 94577, (2) InfoChem GmbH, Landsbergerstrasse 408/V, D-81241 Muenchen, Germany |
| Over the last few years the amount of reaction information available electronically inhouse or online from large databases has increased dramatically. This large amount of information becomes increasingly difficult to manage by the enduser chemists. To overcome this difficulty, database contents must be better organized and indexed to reduce the efforts of users to obtain relevant information and to minimize the amount of redundant information. Based on InfoChem’s mapping algorithm of organic reactions a classification program was developed that increases the efficiency of reaction information retrieval, facilitates query formulation for the enduser, and serves as a link between structure-oriented reaction information originating from different sources. The program CLASSIFY evaluates the topology of the immediate reaction center and its environment and assigns three hash-coded numbers to each reaction, where the numbers represent a different level of expansion from the reaction center. These data have been used effectively in post-search management for clustering large hitlists according to their reaction type, as queries to retrieve reactions of the same type, and to link similar reactions from different sources, such as databases and major reference works. Furthermore, the codes generated for individual transformations can be used to assign keywords familiar to chemists to these reactions and generate a hierarchical thesaurus to provide an alternative for searching reaction databases. In the presentation we will discuss and illustrate the underlying principles of the mapping algorithm and the generation and distribution of the classification codes. |
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Advances in Reaction Searching
1:30 PM-5:30 PM, Wednesday, September 10, 2003 Javits Convention Center -- 1E20, Oral
Division of Chemical Information |