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Platform Agnostic Data Processing Routine for Targeted and Untargeted Metabolite Identification in Drug Discovery
EP24189
Poster Title: Platform Agnostic Data Processing Routine for Targeted and Untargeted Metabolite Identification in Drug Discovery
Submitted on 29 Jun 2016
Author(s): Richard Lee,1 Vitaly Lashin,2 Andrey Paramonov,2 Alexandr Sakharov,2 Alexey Aminov2
Affiliations: 1Advanced Chemistry Development, Inc. (ACD/Labs), 8 King Street East, Toronto, ON. M5C 1B5. Canada; 2ACD/Labs, Moscow, Russia
This poster was presented at ASMS
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Poster Information
Abstract: Information gained from metabolite analysis plays a critical role in early drug discovery and development. The principle method of recognizing these metabolic "hotspots" are through interpretation of mass spectrometry data, resulting in elucidation of biotransformation pathways. Although there have been a number of significant instrumental and software advancements to aid in metabolite identification, the main challenge in these studies is still structure elucidation of metabolites from the parent compounds. This work describes a new automated software routine which combines batch processing, prediction, and data driven metabolite detection and structure verification through mass spectral analysis.Summary: A discussion of a new informatics solution that addresses common challenges in metabolite identification and characterization--from LC/MS data processing and metabolites prediction to reporting and databasing of assembled biotransformation knowledge.Report abuse »
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