CINF 78 |
| A rule-based reaction expert system, initially developed to support computer-based learning in organic chemistry, has been expanded in scope to address a broader set of chemoinformatics problems ranging from reaction prediction and discovery, to retro-synthetic analysis and combinatorial library design, to automated annotation and classification of large reaction databases. The current system comprises over 1,200 manually-curated reaction patterns written using the SMIRKS language with transformation rule extensions to enable robust predictions. Applications of this expert system will be demonstrated in: (1) reaction prediction, including complete mechanism diagrams, for interactive learning in organic chemistry and validation of synthesis plans; (2) retro-synthetic analysis, with automated combinatorial library design, available over the Web; and (3) automated annotation and classification of a large database containing about 4M chemical reactions. Select applications available at http://cdb.ics.uci.edu. |
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Cheminformatics: From Teaching to Research
1:40 PM-5:20 PM, Tuesday, April 8, 2008 Marriott Convention Center -- Blaine Kern C, Oral
Sci-Mix
Division of Chemical Information |