The Expert System for Metabolism Prediction in Drug Design and Discovery

5 The Expert System for Metabolism Prediction in Drug Design and Discovery 

It is currently not standard practice to test each metabolite individually across different species. As a result, some metabolites may be pivotal in causing the toxicity of an NME, but this may remain overlooked. Meteor gives individual information on each proposed metabolite from a parent. This can provide the user with important information on what action to take to modify the API, such as adding or modifying substituents with a view to reducing the metabolic liabilities at those sites. 

The MIST guidelines state that it is important to take into account the similarity of the metabolite to the parent the chemical class, solubility and stability in the stomach (if it is to be administered orally) phase I versus phase II metabolism and the relative amounts detected in humans compared to animals. The similarity can be compared as Meteor represents the metabolites in structure format within a results tree. These can further be exported to, for example, an SD file. 

In order to gain an idea of toxicity of each metabolite and to be more specific about the endpoints of concern. Meteor is able to link to Derek for Windows, which is able to provide toxicity information related to specific species. This can 

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