Powerful Software Solutions for Drug Metabolite Quantitation and Identification

Drug metabolite quantitation and identification is critical to drug discovery and development. In discovery, knowledge of the metabolic sites(s) of drug candidates is essential for selecting compounds with favourable PK properties and helps medicinal chemists modify metabolic soft spots. In development, elucidation of biotransformation pathways of drug candidates by identifying circulatory and excretory metabolites is vitally important to understanding physiological effects and potential toxicity. Additionally, new regulations re-emphasize the role of drug metabolite identification and quantitation. Mass spectrometry (MS) and nuclear magnetic resonance (NMR) play an invaluable role in the quantitation and structural characterization of drug metabolites.

In this webinar we will discuss LC/MS and NMR software workflows, including new algorithms to add power to your drug metabolite quantitation and identification.

Topics Covered:

LC/MS software workflows for quantitation and identification of drug metabolites

  • Integrated Met ID workflows using Agilent MassHunter and Molecular Discovery’s Mass-Meta Site to efficiently turn data into meaningful information.
  • Valuable Qual/Quan information from the same high-resolution mass spectrometry dataset.
  • Automated quantitative workflow from work list creation through data analysis, fully integrated with LIMS systems, powered by MassHunter Quant.

NMR software workflows for quantitation and structural characterization of drug metabolites

  • Automated, high-throughput, reference-free quantitation using Agilent’s CRAFT (Complete Reduction to Amplitude Frequency Table) algorithm, which enables the analyst to go from spectrum to spread sheet in minutes instead of hours.
  • VnmrJ’s spectroscopist-friendly structure elucidation tools to simplify advanced structural analysis.

Who should attend?

  • Researchers who utilize LC/MS or NMR for drug metabolite quantitation and identification
  • Lab managers and scientists focused on ADME/PK research, specifically drug metabolite quantitation and identification in Biotech, Pharmaceutical companies and CROs
  • Project leaders, medicinal chemists and biologists interested in obtaining critical structure and quantitation data on their drug candidates to drive their drug discovery programs forward
  • Academicians and students interested in drug metabolite quantitation and identification

Speakers:

Steve Madden
Software Product Manager, MassHunter

Steve has significant experience in chemical analysis, chemometrics and bioinformatics. Prior to his current role, Steve worked in software R&D and support. Today, he manages the marketing of Agilent’s LC/MS MassHunter qualitative software. This portfolio embraces customers’ needs in a wide variety of markets including pharmaceutical, proteomics, metabolomics, and chemical analysis.

Doug McIntyre
Software Product Manager, Life Sciences Group

Doug has worked for Hewlett-Packard and Agilent Technologies since 1979, focusing on LC/MS applications and technology. Today, he focuses on the MassHunter family of software products, particularly on software solutions for quantitative mass spectrometry. Prior to joining Agilent, he did graduate work in the field of Marine Natural Products Chemistry. His early career was as an Application Scientist for GC/MS and then LC/MS with a focus on LC/MS applications for the pharmaceutical industry.

Frank Delaglio Ph.D.
Marketing Manager, Magnetic Resonance Software

Frank has built his career working with software applications to support drug discovery and health science. Prior to joining Agilent in 2012, he served as consultant for numerous pharma companies using NMR for drug discovery and process monitoring, as well as companies developing software for hyperspectral imaging and radiology. He is best known for software developed while on staff at the US National Institutes of Health, software that is now a standard component of NMR structural biology throughout the world. He has lectured extensively, and serves as advanced course instructor for organizations such as Canada’s National High Field NMR Center (NANUC) and the European Molecular Biology Organization (EMBO).

 

Dave Russell
Applications Scientist, NMR Division

After completing his graduate degree in Organic Chemistry at the University of Houston, Dave shifted his scientific focus to NMR while doing a post-doc on protein structure at Washington State University. He then spent 18 years in the pharmaceutical industry doing structure elucidation work for Drug Discovery and Drug Development. He joined the company as an Application Scientist in 2008 and is part of the small molecules applications team.