Method for predicting enzyme-catalyzed reactions
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.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- Assignee:
- Los Alamos National Security, LLC (Los Alamos, NM)
- Patent Number(s):
- 8,401,797
- Application Number:
- 11/862,103
- OSTI ID:
- 1083024
- Country of Publication:
- United States
- Language:
- English
Similar Records
CyProduct: A software tool for accurately predicting the byproducts of human cytochrome P450 metabolism
BioTransformer 3.0 – A Web Server for Accurately Predicting Metabolic Transformation Products