From: chemistry-request at
To: chemistry-request at
Date: Sun Oct 23 21:21:24 2005
Subject: 06.04.04 Structure Based Drug Discovery, Whistler, British Columbia
Structure Based Drug Discovery (D6)
Supported by Chiron Corporation
Organizers: Stephen K. Burley, Brian K. Shoichet and Paul A. Bartlett
April 4 - 9, 2006
Fairmont Chateau Whistler
Whistler, British Columbia

Meeting Summary

This conference will focus on several exciting new developments in 
Structure Based Drug Discovery, including: fragment based lead 
discovery/lead optimization, high-throughput X-ray and NMR structure 
determination of protein ligand complexes, computational analyses of 
ligand-receptor interactions and prediction of novel ligands, ligand 
binding selectivity, and ADME/toxicity properties. Major/pivotal problems 
facing both academic and industrial scientists include: (a) understanding 
precisely what constitutes a good starting point for lead optimization, 
(b) understanding how best to optimize selectivity and avoid problems 
with ADME/toxicity, (c) understanding the limitations of currently 
available in silico methods, (d) understanding how to combine the results 
of biophysical characterization of protein-ligand interactions with 
medicinal chemistry to produce potent/selective lead compounds, and 
(e) developing sufficient expertise/experience to bring membrane 
proteins and macromolecular interactions within the purview of structure 
based drug discovery. Upon completion of this conference, participants 
should: - Appreciate the challenges represented by membrane proteins 
and macromolecular interactions as targets for structure based drug 
discovery. - Understand current approaches to fragment based drug 
discovery. - Appreciate the state-of-the-art in automated approaches to 
determination of protein-ligand complex structures with solution 
NMR spectroscopy and X-ray crystallography. - Understand the roles 
that homology modeling and computational docking play in structure 
based drug discovery. - Appreciate the contributions that structural 
studies can make to lead optimization and our understanding of 
selectivity and ADME/Toxicity. - Understand the limitations of 
current in silico methods for de novo drug discovery.
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