Structure Based Drug Discovery

Organizer(s): Stephen K. Burley, Brian K. Shoichet and Paul A. Bartlett

Sponsored by Chiron Corporation

Summary of Meeting:

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 the following: (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.

Scholarship Deadline: December 5 2005

Discounted Abstract Deadline: December 5 2005

Abstract Deadline: December 28 2005

Discounted Registration Deadline: February 3 2006

We gratefully acknowledge additional support for this conference from:

ISOTEC, a member of the Sigma-Aldrich Group

We gratefully acknowledge additional in-kind support for this conference from those foregoing speaker expense reimbursements:

GlaxoSmithKline Research & Development, Ltd.

Johnson & Johnson Pharmaceutical Research & Development, L.L.C.

Merck Research Laboratories

Novartis Institutes for BioMedical Research

Pfizer Inc.

Roche Palo Alto

SGX Pharmaceuticals

Sunesis Pharmaceuticals, Inc.

We gratefully acknowledge the generous grant for this conference provided by:

National Institute of General Medical Sciences (NIGMS)
Grant No. 1R13 GM076892-01

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Special thanks to the following for their support of Keystone Symposia initiatives to increase participation at this meeting by scientists from underrepresented backgrounds:

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