In Silico Metabolism
Understanding the metabolic fate of chemical compounds is a key problem of medicinal chemistry, environmental, food, and agrochemistry. The metabolic deactivation of drugs and activation of pro-drugs determine the therapeutic usability and efficiency. The formation of toxic metabolites is often responsible for a narrow therapeutic dose range, and even for the failure of otherwise promising drug candidates. Metabolizer is ChemAxon’s solution for the early prediction of xenobiotic metabolites and the identification of major metabolites. As an in silico metabolic pathway prediction tool, it can be a unique assistant in pre-clinical drug discovery and toxicology studies.
Reliable estimation of metabolic pathways improves candidate molecule assessment in early stages of drug discovery. It helps improving compound stability or avoiding toxic intermediates during metabolic transformations. Metabolizer is capable of predicting the major and minor metabolites and estimating their metabolic stability. The enumeration process of the metabolites is based on a manually curated knowledge base that can be further extended or even replaced for alternative purposes.
Metabolizer ships with a curated knowledge base consisting of a collection of Phase I human biotransformation reactions. This reaction library consists of well-referenced and validated experimental results that have been published in the field’s leading journals. During the prediction process these reactions “compete” in each step for the substrate or the subsequent metabolites. Ranks assigned to the reaction schemes allow the tool to estimate accumulation points in the metabolic tree and hence major and minor metabolites can be predicted. Besides the built-in human biotransformation library, users can plug in their own custom, self-curated libraries for either adapting Metabolizer to alternative species, or just to extend the existing collection of reactions.
Easy to use interface on all platforms
Metabolizer runs on most major operating systems, including Windows, Linux and OS X. It provides a clean graphical user interface that allows extension of selected branches of the metabolic tree, investigation of major pathways and browsing metabolic products. The interface also provides rich export and import options for reporting and analysis of results.