CINF 104 |
| Automatic classification of organic reactions is of high importance for the analysis of reaction databases, reaction retrieval, reaction prediction, or synthesis planning. In Bioinformatics, the reconstruction of metabolic pathways from genomes requires the classification of enzymatic reactions. Encoding chemical reactions with physicochemical parameters has the potential to account for the influence of electronic effects on reactivity. We have developed MOLMAP molecular descriptors that encode physicochemical properties of the bonds present in a molecule. In a chemical reaction, the difference between the MOLMAP of the products and the MOLMAP of the reactants represents the structural changes operated by the reaction. This is a numerical fixed-length representation of a chemical reaction that does not require explicit assignment of the reaction center. We show how MOLMAP descriptors are used for the classification of chemical reactions. Their application is demonstrated for assigning EC numbers to enzymatic reactions, and for estimating reaction likelihood. |
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Chemical Information and Organic Chemistry: The Road Ahead
1:10 PM-5:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 125, Oral
Division of Chemical Information |