September 23 - 24, 2003, Obernai, France, ACD/Labs European Users' Meeting

Processing of Mass Spectrometric Data from in vitro Metabolism Studies

David Spencer Jones (NeuroSearch)

Abstract

The identification and quantitation of drugs and their metabolites in complex matrices present numerous problems to the analyst. In particular, the presence of overwhelming quantities of endogenous components effectively masks the presence of minor metabolites. Consequently extracting meaningful mass spectra can be extremely time-consuming, requiring substantial resource from experienced staff. Significantly, the absence of atoms in the drug with distinctive isotope patterns further complicates the interpretation process. In this presentation, software-aided screening is used, with various examples, in the field of in vitro metabolism to extract relevant data that aid molecular design and can be used as an interactive tool to optimise the metabolic stability of drug candidates.

Download the presentation in MS PowerPoint (564 kb ZIP file) or Adobe Acrobat format (421 kb PDF file).

Relevant Product Line: MS