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:
- Issue Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1083024
- Patent Number(s):
- 8401797
- Application Number:
- 11/862,103
- Assignee:
- Los Alamos National Security, LLC (Los Alamos, NM)
- Patent Classifications (CPCs):
-
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16C - COMPUTATIONAL CHEMISTRY
- 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. 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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