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Company Workshops

The following workshops will be organised during the lunch breaks. Registration for the workshops can be done via your online registration. Lunch will be served directly in the workshop rooms for all registered participants.

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

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