Metabolizer

Metabolizer enumerates all the possible metabolites of a given substrate and predicts the major metabolites and estimates 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 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.