Posters
« Back
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
Poster Views: 949
View poster »


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 »
Questions
Ask the author a question about this poster.
Ask a Question »

Creative Commons

Related Posters


PERFIL DE COMPONENTES VOLATILES DE MIELES FLORALES Y MONOFLORALES COLOMBIANAS
Salamanca,G. G. , Osorio, T. M.; Scriche, R. I.

Evaluation of the Orion Outlier Detection Algorithm for Data Streams
Nam Phung

MALDI Imaging Mass Spectrometry for the study of cardiovascular pathology
Takashi Nirasawa1, Megumi Terada2,3, Hiroko Namba2, Nobuto Kakuda2, Patrick Bruneval3, Hatsue Ishibashi-Ueda4 and Masaya Ikegawa1

Distinct deposition of amyloid-bspecies in brains with Alzheimer’s disease pathology visualized with MALDI imaging mass spectrometry
Nobuto Kakuda1, Tomohiro Miyasaka1, Takashi Nirasawa2, Shigeo Murayama3, Yasuo Ihara1 and Masaya Ikegawa1

Routine Analysis of Host Cell Proteins in Antibody Preparations using PASEF
Stuart Pengelley1, Guillaume Tremintin², Waltraud Evers1, Detlev Suckau1