Fairmont Chateau Whistler Floorplan

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This meeting took place in 2006



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Structure Based Drug Discovery (D6)


Organizer(s) Stephen K. Burley, Brian K. Shoichet and Paul A. Bartlett
April 4—9, 2006
Fairmont Chateau Whistler • Whistler, British Columbia Canada
Abstract Deadline: Dec 5, 2005
Late Abstract Deadline: Dec 28, 2005
Scholarship Deadline: Dec 5, 2005
Early Registration Deadline: Feb 3, 2006

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.

View Scholarships/Awards
No registration fees are used to fund entertainment or alcohol at this conference

Conference Program    Print  |   View meeting in 12 hr (am/pm) time


TUESDAY, APRIL 4

15:00—19:30
Registration

MacDonald Foyer
18:30—19:30
Refreshments

MacDonald Foyer
19:30—20:30
Keynote Session: Perspectives on Structure-Based Drug Discovery
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Stephen K. Burley, Rutgers University, USA

Wayne A. Hendrickson, Columbia University, USA
Past, Present and Future


WEDNESDAY, APRIL 5

07:00—08:00
Breakfast

MacDonald CD
08:00—11:15
Modeling Protein-Ligand Interactions
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Kenneth M. Merz, Jr., University of Florida, USA

Charles L. Brooks III, The Scripps Research Institute, USA
Modeling the Influence of Solvation in Ligand Binding

Bruce Tidor, Massachusetts Institute of Technology, USA
Role of Electrostatics in Ligand Binding and Design

Bertrand E. Garcia-Moreno, Johns Hopkins University, USA
Electrostatic effects in the protein interior

Michael K. Gilson, University of California, San Diego, USA
Theory and Modeling of Molecular Recognition

Sandor Vajda, Boston University, USA
Short Talk: Computational Mapping of Proteins for Fragment Based Drug Design

Richard David Cramer, Tripos Inc., USA
Short Talk: Should Ligand Structures be Physically Correct or Statistically Comparable?

09:20—09:40
Coffee Break

MacDonald Foyer
11:15—13:00
Poster Setup

MacDonald CD
13:00—22:00
Poster Viewing

MacDonald CD
16:30—17:00
Coffee Available

MacDonald Foyer
17:00—19:15
High-Throughput Elucidation of Structural Information
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
Andrzej Joachimiak, Argonne National Laboratory, USA
Ultra-High Resolution X-ray Structure DetermInation at the Advanced Photon Source

David Cowburn, Albert Einstein College of Medicine, USA
Structure Based Drug Discovery and High-Field NMR Spectroscopy

Aled M. Edwards, University of Toronto, Canada
Structural Chemistry of Human Protein Families

Paul C. Driscoll, MRC-National Institute for Medical Research, UK
Short Talk: Combinatorial Domain Hunting – A High Throughput Approach to Identification of Soluble Protein Constructs

Andy May, Chan Zuckerberg Biohub, USA
Short Talk: Parallelization of Macromolecular Crystallization using Microfluidic Free-Interface Diffusion

19:15—20:15
Social Hour with Lite Bites

MacDonald CD
19:30—22:00
Poster Session 1

MacDonald CD

THURSDAY, APRIL 6

07:00—08:00
Breakfast

MacDonald CD
08:00—11:15
Fragment-Based Lead Generation
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Stephen K. Burley, Rutgers University, USA

Tom L. Blundell, University of Cambridge, UK
Structural Biology and Cancer: Fragment Based Approaches to Drug Discovery

Jeff Blaney, Genentech, Inc., USA
FAST Lead Discovery

Jeffrey S. Wiseman, Locus Pharmaceuticals, USA
Successes with Purely Computational Fragment-Based Drug Design

Dean R. Artis, Elan, USA
Applications of Scaffold-Based Drug Discovery to Targets in Oncology and Metabolic Disease

Jörg Degen, 4SC AG, Germany
Short Talk: FlexNovo: Structure-Based Searching in Large Fragment Spaces

Désirée H. Tsao, Wyeth Pharmaceuticals, USA
Short Talk: NMR Based Approaches in the Study of Protein/Ligand Interactions: Drug Discovery at Wyeth Research

09:20—09:40
Coffee Break

MacDonald Foyer
11:00—13:00
Poster Setup

MacDonald CD
13:00—22:00
Poster Viewing

MacDonald CD
16:30—17:00
Coffee Available

MacDonald Foyer
17:00—19:15
Understanding Ligand Binding Specificity
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Paul A. Bartlett, University of California, Berkeley, USA

Louise N. Johnson, University of Oxford, UK
Protein kinase substrate recognition

Kevan M. Shokat, University of California, San Francisco, USA
PI3K Target Validation in Glioma Using a Matrix of Selective Small Molecule PI3K Inhibitors

Christopher Whitehead, Pfizer Inc., USA
Allosteric Inhibitors Provide Selectivity for Protein Kinases

Kunbin Qu, OncoMed, USA
Short Talk: Target Janus Kinase 3 to Prevent Transplantation Rejection

William M. Rockey, University of Iowa, USA
Short Talk: Rapid Computational Identification of the Targets of Protein Kinase Inhibitors

19:15—20:15
Social Hour with Lite Bites

MacDonald CD
19:30—22:00
Poster Session 2

MacDonald CD

FRIDAY, APRIL 7

07:00—08:00
Breakfast

MacDonald CD
08:00—11:15
Lead Optimization: Selectivity and ADME/Toxicity
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
Michael Hann, GlaxoSmithKline Medicines Research Centre, UK
Lead-Like Properties: Creating Space for Effective Lead Optimisation?

Tudor I. Oprea, University of New Mexico, USA
Clinical Pharmacokinetics Models in Lead Discovery

Michael C. Sanguinetti, University of Utah, USA
A Site-Directed Mutagenesis Approach to Define Drug Binding Sites on hERG

* John W. Kozarich, ActivX Biosciences, Inc., USA
A Chemo-Proteomic Approach for Interrogating Nucleotide-Binding Space and Assessing Drug Selectivity/Toxicity

Charles J. Eyermann, University of Cape Town, South Africa
Short Talk: Structure-Guided Optimization of Pyrazolopyrimidinediones as Agents Specific for Treating Helicobacter pylori Infections

Colin W. G. Fishwick, University of Leeds, UK
Short Talk: De Novo Computational Design, Synthesis, and Biological Evaluation of New Inhibitors of Early-Stage Bacterial Peptidoglycan Biosynthesis Enzymes

09:20—09:40
Coffee Break

MacDonald Foyer
16:30—17:00
Coffee Available

MacDonald Foyer
17:00—19:00
Docking to Experimental Structures and Homology Models
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Brian K. Shoichet, University of California, San Francisco, USA
Understanding Hits and Decoys in Molecular Docking

Leslie A. Kuhn, Michigan State University, USA
Multiscale Modeling of Protein and Ligand Flexibility Applied to Screening for Novel Inhibitors

Gerhard Klebe, Philipps University Marburg, Germany
Virtual Screening for Protein Targets Defined To Decreasing Structural Accuracy

Paul C. Hawkins, Openeye Scientific Software, USA
Short Talk: Shape-Based Methods in Virtual Screening: A Superior Choice to Docking?

19:00—20:00
Social Hour with Lite Bites

MacDonald CD

SATURDAY, APRIL 8

07:00—08:00
Breakfast

MacDonald CD
08:00—11:15
Case Studies in Structure-Based Drug Discovery
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Charles H. Reynolds, , USA

Michelle F. Browner, Johnson & Johnson Innovation, USA
HCV Polymerase Drug Discovery: Multiple Opportunities and Challenges

Siegfried H. Reich, Eli Lilly, USA
"Application of Structure-Based Design to Facilitate the Identification of Clinical Candidates: Some Examples"

Ralph Mosley, Pharmasset, Inc., USA
PPARs-Modeling, Structure and Mutagenesis: A True Story

Michelle R. Arkin, Sunesis Pharmaceutical, USA
Drug Discovery at Hormone-Receptor Interfaces: Two Case Studies

S. Donald Emerson, Pfizer Inc., USA
Short Talk: NMR Auxiliary Binding Screen for Lead Optimization: Design of Novel Renin Inhibitors that Access the S2 Pocket

Max Cummings, Janssen R&D, USA
Short Talk: Small Molecule Inhibitors of Protein-Protein Interactions

09:20—09:40
Coffee Break

MacDonald Foyer
16:30—17:00
Coffee Available

MacDonald Foyer
17:00—19:15
Inhibiting Macromolecular Interactions
Meeting has ended...abstracts no longer viewable online.

MacDonald AB
* Christopher D. Lima, Memorial Sloan Kettering Cancer Center, USA
The SUMO Pathway: Insights into Ubiquitin and Ubiquitin-Like Protein Conjugation

Axel T. Brünger, Stanford University, USA
Botulinum Neurotoxin - SNARE Interactions

Christopher Straub, Novartis Institutes for BioMedical Research, USA
Inhibitors of Apoptosis Proteins: Using Structure Based Drug Design to Tame a Protein-Protein Interaction Target

Trina L. Foster, Duke University, USA
Short Talk: Peptide and Peptidomimetic Inhibition of Protein-Protein Interactions: Developing New Therapeutics for Old Targets

Alain Boudreault, Aegera Therapeutics Inc., Canada
Short Talk: XIAP BIR Binding Small Molecule Inhibitors Lead to Highly Active Pro-Apoptotic Compounds in Cancer Cell Lines

19:15—20:15
Social Hour with Lite Bites

MacDonald CD
20:00—23:00
Entertainment

MacDonald CD

SUNDAY, APRIL 9

 
Departure


*Session Chair †Invited, not yet responded.



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


National Institutes of Health

Grant No. 1R13 GM076892-01




We gratefully acknowledge additional support for this conference from:

Chiron Corporation Fisher Scientific, Global Chemicals Division
Novartis Institutes for BioMedical Research Royal Society of Chemistry
Varian, Inc.
ISOTEC, a member of the Sigma-Aldrich Group

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



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.


GlaxoSmithKline Research & Development, Ltd.


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