Abstract
The automatic perception of chemical similarities between chemical reactions is required for a variety of applications in chemistry and connected fields, namely with databases of metabolic reactions. Classification of enzymatic reactions is required, e.g., for genome-scale reconstruction (or comparison) of metabolic pathways, computer-aided validation of classification systems, or comparison of enzymatic mechanisms. This chapter presents different current approaches for the representation of chemical reactions enabling automatic reaction classification. Representations based on the encoding of the reaction center are illustrated, which use physicochemical features, Reaction Classification (RC) numbers, or Condensed Reaction Graphs (CRG). Representation of differences between the structures of products and reactants include reaction signatures, fingerprint differences, and the MOLMAP approach. The approaches are illustrated with applications to real datasets.
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Acknowledgments
Diogo A. R. S. Latino acknowledges Fundação para a Ciência e Tecnologia (Ministério da Ciência, Tecnologia e Ensino Superior, Lisbon, Portugal) for financial support under Ph.D. grant SFRH/BD/18347.
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Latino, D.A.R.S., Aires-de-Sousa, J. (2011). Classification of Chemical Reactions and Chemoinformatic Processing of Enzymatic Transformations. In: Bajorath, J. (eds) Chemoinformatics and Computational Chemical Biology. Methods in Molecular Biology, vol 672. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-60761-839-3_13
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DOI: https://doi.org/10.1007/978-1-60761-839-3_13
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