The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Mar. 19, 2013
Filed:
Sep. 26, 2007
William S. Hlavacek, Santa Fe, NM (US);
Clifford J. Unkefer, Los Alamos, NM (US);
Fangping Mu, Los Alamos, NM (US);
Pat J. Unkefer, Los Alamos, NM (US);
William S. Hlavacek, Santa Fe, NM (US);
Clifford J. Unkefer, Los Alamos, NM (US);
Fangping Mu, Los Alamos, NM (US);
Pat J. Unkefer, Los Alamos, NM (US);
Los Alamos National Security, LLC, Los Alamos, NM (US);
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.