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Title: Method for predicting enzyme-catalyzed reactions

Abstract

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.

Inventors:
; ; ;
Publication Date:
Research Org.:
LANL (Los Alamos National Laboratory (LANL), Los Alamos, NM (United States))
Sponsoring Org.:
USDOE
OSTI Identifier:
1083024
Patent Number(s):
8,401,797
Application Number:
11/862,103
Assignee:
Los Alamos National Security, LLC (Los Alamos, NM) LANL
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Patent
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES

Citation Formats

Hlavacek, William S., Unkefer, Clifford J., Mu, Fangping, and Unkefer, Pat J. Method for predicting enzyme-catalyzed reactions. United States: N. p., 2013. Web.
Hlavacek, William S., Unkefer, Clifford J., Mu, Fangping, & Unkefer, Pat J. Method for predicting enzyme-catalyzed reactions. United States.
Hlavacek, William S., Unkefer, Clifford J., Mu, Fangping, and Unkefer, Pat J. Tue . "Method for predicting enzyme-catalyzed reactions". United States. doi:. https://www.osti.gov/servlets/purl/1083024.
@article{osti_1083024,
title = {Method for predicting enzyme-catalyzed reactions},
author = {Hlavacek, William S. and Unkefer, Clifford J. and Mu, Fangping and Unkefer, Pat J.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Mar 19 00:00:00 EDT 2013},
month = {Tue Mar 19 00:00:00 EDT 2013}
}

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