XXIV EFMC International Symposium on Medicinal Chemistry

 Manchester, UK    August 28

Tuesday, August 30 from 12:15 to 13:45
Compact Mass Spectrometry – The Users’ Perspective

Leveraging 20 years of mass spectrometry and chemistry expertise to develop a mass spectrometer just for medicinal chemists. The high performance single quadrupole offers versatile and flexibility to a range of application areas including reaction monitoring, compound identification, purification, natural products, food safety, and proteins/peptides analysis. When combined with its unique inlet techniques, the Atmospheric Solids Analysis Probe (ASAP) or Plate Express, TLC plate reader, the expression CMS, is an easy-to-use detector for rapid compound characterisation. During this workshop, attendees will hear from users who have placed the expression CMS in their chemistry workflows for improved productivity and decision-making.

- Matthew Turner, Loughborough University - Experimental Officer in Mass Spectrometry Real-Time Volatile Organic Compound (VOC) Analysis by vAPCI- Compact Mass Spec
- Chris Horbaczewskyj, University of Leeds - Research Chemist Mass Spec monitoring of Continuous Processes
- Susan Davis, University of Dundee - Medicinal Chemist A Medicinal Chemist's View on using the Advion Compact Mass Spec (CMS)

Wednesday, August 31 from 12:15 to 13:45
Structure-Based Drug Design and Ligand Modification:
Molecular Surfaces and Maps / Ligand Interactions / Conformational Searching / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition

The course covers applications for interactive structure based design. Examples include active site visualization, protein-ligand contact analysis and ligand modification/optimization in the receptor pocket. Conformational searching and analysis of the ligand to assess ligand flexibility will be discussed. A protocol for aligning and superposing protein complexes in the context of protein selectivity will be studied.

Presenter: Paul Gane, PhD, Applications Scientist, Chemical Computing Group