CINF 96 |
| Lingran Chen1, James G Nourse2, Bradley D. Christie3, Burton A Leland2, David L. Grier4, and Keith T. Taylor5. (1) R&D, MDL Information Systems, Inc, 14600 Catalina Street, San Leandro, CA 94577, (2) R&D, MDL Information Systems, 14600 Catalina Street, San Leandro, CA 94577, (3) R&D, MDL Information Systems Inc, 14600 Catalina Street, San Leandro, CA 94577, (4) R&D, MDL, 14600 Catalina St., San Leandro, CA 94577, (5) Product Marketing, MDL Information Systems Inc, 14600 Catalina Street, San Leandro, CA 94577 |
| Chemical reaction databases are essential resources for modern drug discovery. With the tremendous increase of data in reaction databases in recent years, more accurate and faster retrieval of desired reactions from databases have become critical requirements for the modernization of reaction retrieval systems. Most reaction database search systems rely on the combination of a Reaction Substructure Search (RSS) algorithm and molecule/reaction keys for performing routine RSS tasks. The authors reported an example of such an RSS algorithm recently. In this presentation, we will review the various RSS algorithms and reaction indexing methods developed at MDL. Then, a new generation of reaction indexing and searching methods based on a reaction hyperstructure concept will be described. This new technology shows a significant improvement of searching performance. |
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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 |