CINF 98 |
| Keith T. Taylor, Product Marketing, MDL Information Systems Inc, 14600 Catalina Street, San Leandro, CA 94577 and Barry Peacock, Consulting, MDL Information Systems Inc, 163 Madison Avenue, Morristown, 07962-1937. |
| Reaction transformation databases normally contain single step reactions, for example: A -> B, and they are queried using single-step transformation queries. In many cases, however, the transformation may not be present as a single-step, for example, A -> X -> Y -> B. In this case, there is no entry corresponding to the one step transformation: A -> B, and even thought he database contains information about how the transformation can be achieved, no hits will be produced. Early systems partially addressed this problem by registering the overall transformation, provided the information was derived from a single article. Intermediate steps were not registered. Furthermore multi-step transformations where the individual steps derive from different articles were not identified. An approach to the registration and retrieval of multi-step reaction schemes based on MDL(r) Relational Chemistry Server will be presented. The approach covers both explicit and implicit reaction schemes. |
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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 |