Simultaneous prediction of enzyme orthologs from chemical transformation patterns for de novo metabolic pathway reconstruction.

ABSTRACT:

Motivation

Metabolic pathways are an important class of molecular networks consisting of compounds, enzymes and their interactions. The understanding of global metabolic pathways is extremely important for various applications in ecology and pharmacology. However, large parts of metabolic pathways remain unknown, and most organism-specific pathways contain many missing enzymes.

Results

In this study we propose a novel method to predict the enzyme orthologs that catalyze the putative reactions to facilitate the de novo reconstruction of metabolic pathways from metabolome-scale compound sets. The algorithm detects the chemical transformation patterns of substrate-product pairs using chemical graph alignments, and constructs a set of enzyme-specific classifiers to simultaneousl

SUBMITTER: Tabei Y 

PROVIDER: S-EPMC4908344 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature