CINF 60 |
| As more and more mechanistic data on enzymes becomes available, the ability to identify similar mechanisms in other enzymes is becoming more important. Such information may be used to identify mechanistically convergent or divergent enzymes, to study the link between structure and function, to perform literature searches, and to validate experimental results. However, existing methods for measuring enzyme similarity (evolutionary distance, structural similarity, classification by function) do not take chemical mechanism into account. We have developed the first method to give a quantitative measure of the similarity of reactions based upon their explicit mechanisms. The method combines classic cheminformatics techniques (Tanimoto coefficient, Euclidean distance of fingerprints) with the Needleman-Wunsch alignment algorithm used in bioinformatics. We present an analysis of the MACiE database of enzyme mechanisms using our measure of similarity, contrast functional and mechanistic classification schemes, and identify some examples of convergent evolution of chemical mechanism.
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Cheminformatics Techniques in Bioinformatics: Related Applications
9:00 AM-11:50 AM, Wednesday, August 22, 2007 BCEC -- 252 A, Oral
Division of Chemical Information |
