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Method for predicting enzyme-catalyzed reactions

United States Patent

8,401,797
March 19, 2013
View the Complete Patent at the US Patent & Trademark Office
Los Alamos National Laboratory - Visit the Technology Transfer Division Website
The reactivity of given metabolites is assessed using selected empirical atomic properties in the potential reaction center. Metabolic reactions are represented as biotransformation rules. These rules are generalized from the patterns in reactions. These patterns are not unique to reactants but are widely distributed among metabolites. Using a metabolite database, potential substructures are identified in the metabolites for a given biotransformation. These substructures are divided into reactants or non-reactants, depending on whether they participate in the biotransformation or not. Each potential substructure is then modeled using descriptors of the topological and electronic properties of atoms in the potential reaction center; molecular properties can also be used. A Support Vector Machine (SVM) or classifier is trained to classify a potential reactant as a true or false reactant using these properties.
Hlavacek; William S. (Santa Fe, NM), Unkefer; Clifford J. (Los Alamos, NM), Mu; Fangping (Los Alamos, NM), Unkefer; Pat J. (Los Alamos, NM)
Los Alamos National Security, LLC (Los Alamos, NM)
11/ 862,103
20080177478
September 26, 2007
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT This invention was made with Government support under Contract No. DE-AC52-06NA25396, awarded by the Department of Energy. The Government has certain rights in this invention.