CINF 97 |
| David S. Hartsough, Informatics and Modeling, ArQule, Inc, 19 Presidential Way, Woburn, MA 08101 and Andrew Smellie, Informatics and Modeling, ArQule Inc, 19 Presidential Way, Woburn, MA 01801. |
| Library design and synthetic planning are often carried out prior to the gathering of any reagents or initial experiments. If this planning is to be useful it must be based upon real experience under available laboratory conditions. Although numerous reference systems and compendia are available to predict synthetic outcomes, such systems offer little insight into the available reactive possibilities and probability of reaction success in the chemist's own environment. This paper will describe efforts we have undertaken to address these issues based upon the available knowledgebase of chemical reaction outcomes we have accumulated. Specific areas to be discussed will include the reactivity-based similarity of chemical reagents and potential schemes based on these reagent similarities that can be used to cluster reagents. |
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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 |