Metabolizer Preview

Introduction

Metabolizer Preview is the demo version of ChemAxon's metabolism prediction tool. It can enumerate all the possible metabolites of a given substrate, predict the major metabolites, conclude the metabolic pathways of a given compound, and estimate the metabolic stability. Metabolizer can be used for the identification of metabolites by MS mass values, or for the discovery of metabolically sensitive functionalities. Metabolizer can improve toxicity prediction, and even provide information of the environmental effects of chemicals by bacterial degradation.

How does it work?

Biotransformation reactions are moulded into a library and then this library is executed on the ligands specified by the user. Several libraries (e.g. human phase I, II, mouse, rat, bacteria, plant species) may be defined and the corresponding one chosen for the specific task.

Who is using Metabolizer?

Pharmacologists, medicinal chemists, environment chemists, toxicologists, chemoinformatics scientists

Usage

Metabolizer is available in the following forms:

• java-based user interface for researchers,
• CLI for cheminformatics gurus,
• API for developers.

ChemAxon provides the CYP450 xenobiotic biotransformation library with 12 reactions and one substrate to test the Metabolizer tool.

Guides

1. Desktop application: Metabolizer User's Guide
2. CLI: Command Line Usage
3. API programming documentation