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Posters
Day 2: TP21
Automated Metabolic Stability, Detailed Analysis and Metabolite Confirmation Using LC/MS and Intelligent Chemometrics

Jeffrey L. Whitney, Mark E. Hail, and David J. Detlefsen
Novatia, LLC, Princeton, NJ 08540

In recent years, drug discovery researchers have placed greater emphasis on obtaining qualitative measures of drug candidate "quality" by measuring ADME/Tox tendencies earlier in the discovery process. This has led to the development of in-vitro assay methodologies for measuring metabolic stability, cell permeability, solubility, toxicity, etc. The challenge today is to fully automate all aspects of these assays by integrating intelligent data analysis and interpretation tools into one simple to use solution. This poster will focus on the automated analytical methods and intelligent data analysis approaches we have employed to rapidly perform automated metabolic stability, detailed metabolite structural analysis and metabolite confirmation. With the use of SmartLCMSΠtechnology, we will demonstrate the rapid assessment of metabolic stability of a compound followed by automatic detailed re-analysis using on-the-fly intelligent data analysis techniques. In addition to up-front intelligent automation, we will illustrate preliminary results of our MetLabΠsoftware suite for back-end chemometric-based data processing techniques to automatically confirm expected and unknown metabolites.

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