Overview
Metabolizer enumerates all the possible metabolites of a given substrate, predicts the major metabolites and estimates metabolic stability. It can be used for the identification of metabolites by MS mass values, or for the discovery of metabolically sensitive functionalities. Metabolizer can also improve toxicity prediction and provide information related to the environmental effects of chemicals by bacterial degradation.
Metabolizer includes libraries of tailored biotransformation reactions which run against 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 library applied for the specific task.
Metabolizer is available as a java-based user interface for end users, CLI for cheminformaticians and API for developers.
This project was partially funded by the Hungarian National Office for Research and Technology under the contract number OMFB-00007/2006.
FAQ
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What is Metabolizer?
Metabolizer enumerates all the possible metabolites of a given substrate and predicts the major metabolites; concludes the metabolic pathways of a given compound; estimates the metabolic stability.
What is Metabolizer good for?
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.
Who uses Metabolizer?
Metabolizer can be used mostly by medicinal chemists, biochemists, biologists, toxicologists, environmental safety experts, bio- and cheminformaticians.
Do I have to do programming for using Metabolizer?
No, programmability is just an option, you can use the GUI or a simple command line interface.
What kind of additional software is needed?
Java version 1.5 or later.
Can Metabolizer predict the stability risk of a compound?
Yes, a well designed biotransformation library can estimate metabolic stability.
I need many generations of metabolites, but there is a risk to land in combinatorial explosion. How can I manage that?
The major metabolic pathway method does not metabolize minor metabolites, so it helps to explore major metabolic pathways quickly.
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