Fairmont Chateau Whistler Floorplan

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This meeting took place in 2010



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New Directions in Small Molecule Drug Discovery (Z8)


Organizer(s) William J. Greenlee, George Hartman and Anna K. Mapp
April 20—25, 2010
Fairmont Chateau Whistler • Whistler, British Columbia Canada
Abstract Deadline: Dec 21, 2009
Late Abstract Deadline: Jan 20, 2010
Scholarship Deadline: Dec 20, 2009
Early Registration Deadline: Feb 23, 2010

Sponsored by AstraZeneca Pharmaceuticals, L.P. and Takeda Pharmaceutical Company Limited


Summary of Meeting:
The purpose of this meeting is to highlight exciting new opportunities in the discovery of small molecule drug candidates, including the following: • Novel targets for small molecules, including disruption of protein-protein interactions, allosteric modulation of receptors and enzymes, and direct interactions with transcription factors. • Enabling technologies for the discovery of new small molecule leads, including diversity-oriented screening, fragment screening, and affinity screening. • The most successful structure-based design approaches to the optimization of leads. A focus of the conference will be successful applications structure-based design in the discovery of therapeutics for the treatment of HCV infection (protease inhibitors) and cancer (protein kinase inhibitors). A session comprising first-time disclosures of Phase 2 clinical candidates will illustrate successful applications of structure-based design in drug discovery.

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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 20

15:00—19:30
Registration

Macdonald Foyer
18:30—19:30
Refreshments

Macdonald Foyer
19:30—20:30
Keynote Address (Joint)
Meeting has ended...abstracts no longer viewable online.

Macdonald ABCD
* Jeff Blaney, Genentech, Inc., USA

Stephen W. Fesik, Vanderbilt University School of Medicine, USA
Targeting Protein-Protein Interactions Using Fragment-Based Methods and Structure-Based Design

20:30—20:45
Orientation for New Attendees and New Investigators
Keystone Symposia's Chief Scientific Officer, Dr. Andy Robertson, to lead discussion in a "What to Expect during your Attendance" for interested delegates.

Macdonald ABCD

WEDNESDAY, APRIL 21

07:00—08:00
Breakfast

Frontenac
08:00—11:00
New Opportunities in Small Molecule Drug Discovery (Joint)
Meeting has ended...abstracts no longer viewable online.

Macdonald ABCD
* Anna K. Mapp, University of Michigan, USA
Catching Transcriptional Activators in the Act

James A. Wells, University of California, San Francisco, USA
Turning Enzymes on with Small Molecules

Saul H. Rosenberg, Abbott Laboratories, USA
Antagonists of BCL-2 Family Proteins

Raymond C. Stevens, University of Southern California, USA
Structure and Function of the G-Protein Coupled Receptor Family

Atwood Cheung, Novartis Institutes for BioMedical Research, USA
Short Talk: A Chemical Proteomics Approach to Identify Tankyrase as a Novel, Druggable Cancer Target in the WNT Signaling Pathway

09:20—09:40
Coffee Break

Macdonald Foyer
11:00
On Own for Lunch and Recreation

11:00—13:00
Poster Setup

Frontenac
13:00—22:00
Poster Viewing

Frontenac
16:30—17:00
Coffee Available

Macdonald Foyer
17:00—19:00
SBDD-Medchem Interface (Joint)
Meeting has ended...abstracts no longer viewable online.

Macdonald ABCD
* Jeff Blaney, Genentech, Inc., USA
Unexpected Structure-Based Design Failures and Successes from Fragment Hits

Arun K. Ghosh, Purdue University, USA
Structure-Based Design of Aspartic Acid Protease Inhibitors

Andrew W. Stamford, Schering-Plough Research Institute, USA
Structure-Based Design of BACE Inhibitors

Fabian Buller, Covagen AG, Switzerland
Short Talk: Small-Molecule Ligand Discovery by High-Throughput Sequencing

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

Frontenac
19:30—22:00
Poster Session 1

Frontenac

THURSDAY, APRIL 22

07:00—08:00
Breakfast

Frontenac
08:00—11:00
Enabling Technologies for New Lead Discovery
Meeting has ended...abstracts no longer viewable online.

Macdonald CD
* George Hartman, Novira Therapeutics, USA

Miles Congreve, Heptares Therapeutics Ltd, UK
Fragment and Biophysical Screening Approaches to GPCR Drug Discovery

Thomas Franch, Nuevolution A/S, Denmark
Fragment Based Lead Discovery using Millions of Screening Compounds

Thorsten Naumann, Sanofi-Aventis Deutschland GmbH, Germany
Current and Future Aspects of Lead Finding for Kinase Inhibitors

Gregg Siegal, ZoBio, Netherlands
Short Talk: Into the Great Unknown: Fragment Based Drug Discovery on Membrane Proteins

Erin E. Carlson, Indiana University, USA
Short Talk: Innovative Technologies for Natural Products Discovery


Following Session is for Computer-Aided Drug Design (Z7)

08:00—11:15
Emerging Computational Methods for SBDD
Meeting has ended...abstracts no longer viewable online.

Macdonald AB
Jens Meiler, Vanderbilt University, USA
Merging Ligand- and Structure-Guided Therapeutic Development

Leslie A. Kuhn, Michigan State University, USA
Identifying the Right Ligand by Binding Site Comparison

Woody Sherman, Silicon Therapeutics, USA
Relative Binding Free Energy Calculations via FEP: Progress and Challenges

Stanley Watowich, University of Texas Medical Branch, USA
Short Talk: Large-Scale Perturbation-based Free Energy of Binding Calculations to Identify Dengue Inhibitors and their Key Thermodynamic Components

* Kenneth A. Dill, Stony Brook University, USA
The SEA Water Approach to Modeling Solvation

Hetunandan Kamichetty, Carnegie Mellon University, USA
Short Talk: Incorporating Configurational Entropy into Binding Free Energy Calculations via Statistical Inference

09:20—09:40
Coffee Break

Macdonald Foyer
11:00
On Own for Lunch and Recreation

11:00—13:00
Poster Setup

Frontenac
13:00—22:00
Poster Viewing

Frontenac
16:30—17:00
Coffee Available

Macdonald Foyer
17:00—19:00
New Approaches for the Discovery of Protein Kinase Inhibitors
Meeting has ended...abstracts no longer viewable online.

Macdonald CD
David H. Sherman, University of Michigan, USA
Novel Drug Leads from Natural Products and their Derivation from Microbial and Biosynthetic Diversity

David G. Hangauer, SUNY Buffalo, USA
Discovery of KX2-391: A Phase II Src Signaling Inhibitor with a Second MOA

* Philip Sanderson, Merck & Co., Inc., USA
The Discovery and Development of Allosteric Akt Inhibitors for the Treatment of Cancer


Following Session is for Computer-Aided Drug Design (Z7)

17:00—19:00
Confronting Reality
Meeting has ended...abstracts no longer viewable online.

Macdonald AB
* Marti S. Head, GlaxoSmithKline, USA
What Works Now and What Do We Need?

Anthony Nicholls, OpenEye Scientific Software, USA
Validation through Blind Protein-Ligand Predictions

Heather A. Carlson, University of Michigan, Ann Arbor, USA
CSAR - An NIH-Funded Community Resource for Protein-Ligand Modeling and Validation

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

Frontenac
19:30—22:00
Poster Session 2

Frontenac

FRIDAY, APRIL 23

07:00—08:00
Breakfast

Frontenac
08:00—09:00
Special Lecture (Joint)
Meeting has ended...abstracts no longer viewable online.

Simon F. Campbell, , UK
The Future of the Pharmaceutical Industry, A Personal Perspective

09:00—09:30
Coffee Break

Macdonald Foyer
09:30—11:30
Discovery of New Drugs for Treatment of Hepatitis C
Meeting has ended...abstracts no longer viewable online.

Macdonald CD
* Makonen Belema, Bristol-Myers Squibb, USA
Hepatitis C Virus – An Overview of Progress Toward Effective Therapeutics

John A. McCauley, Merck Research Laboratories, USA
HCV NS3/4a Protease Inhibitors

Max Cummings, Janssen R&D, USA
Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target

Makonen Belema, Bristol-Myers Squibb, USA
The Discovery of Potent HCV Inhibitors Targeting the NS5A Protein


Following Session is for Computer-Aided Drug Design (Z7)

09:30—12:00
Physics of Binding - Theory and Computation
Meeting has ended...abstracts no longer viewable online.

Macdonald AB
David J. Huggins, University of Cambridge, UK
Short Talk: Energetic Analysis of Water Molecules In The Polo-box Domain of Polo-like Kinase 1

Bruce Tidor, Massachusetts Institute of Technology, USA
Electrostatic Complementarity, Affinity, and Specificity

Benoit Roux, University of Chicago, USA
Computations of Standard Binding Free Energies

Devarajan Thirumalai, University of Maryland, USA
Allostery Wiring Diagram in Enzymes and Molecular Motors

Vasu Chandrasekaran, Novartis Institutes for Biomedical Research, USA
Short Talk: Cryptic Adaptive Pockets: What Can We Learn from Protein Sequence and Structure Regarding New Pocket Formation?

* Michael K. Gilson, University of California, San Diego, USA
Configurational Entropy and Molecular Stress

11:00
On Own for Lunch and Recreation

16:30—17:00
Coffee Available

Macdonald Foyer
17:00—19:00
Late-Breaking Stories of Application of Structure-Based Design to Discovery of Drug Candidates
Meeting has ended...abstracts no longer viewable online.

Macdonald CD
* William J. Greenlee, Schering-Plough Research Institute, USA

Kimberly Anne Burkhard, University of Maryland Baltimore, USA
Short Talk: Identification of Small Molecules that Target ERK2 Docking Sites and are Selective Substrate Inhibitors

Pooja Sharma, Monash University, Australia
Short Talk: Structural Insights into Protein-Ligand Interactions of First Generation Small Molecule Inhibitors of Escherichia coli DsbA: An Application of Structure Assisted Fragment based Lead Generation

Eric Martin, Novartis, USA
Short Talk: Protein Family-Based Molding with 2D Profile-Qsar and 3D Surrogate AutoShim Ensemble Docking

Zhengrong Zhu, GlaxoSmithKline, USA
Short Talk: Confronting Reality: When Millions of Compounds are not Enough


Following Session is for Computer-Aided Drug Design (Z7)

17:00—19:00
Physics of Binding - Experiment
Meeting has ended...abstracts no longer viewable online.

Macdonald AB
* Stephen F. Martin, University of Texas, USA
Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes

Charalampos Kalodimos, Rutgers University, USA
Dynamic Activation of Protein Function

Demetri T. Moustakas, Alkermes, USA
The Role of Surface Water and the Hydrophobic Effect in Protein-Ligand Binding

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

Frontenac

SATURDAY, APRIL 24

07:00—08:00
Breakfast

Frontenac
08:00—11:00
Candidate Attrition in the Pharmaceutical Industry (Joint)
Meeting has ended...abstracts no longer viewable online.

Macdonald ABCD
* Catherine E. Peishoff, GlaxoSmithKline Pharmaceuticals, USA

* Paul D. Leeson, GlaxoSmithKline, UK
Overview: What Have We Learned about Attrition?

Neil Weir, UCB Pharma S.A., Belgium
Can Validated Targets for Biologicals Inform Small Molecule Discovery; Learning from both Approaches

Martin G. Stahl, F. Hofmann-La Roche Ltd, Switzerland
Small Molecule Conformational Preferences in Ligand Design

William C. Pomerantz, University of Michigan, USA
Short Talk: Probing the Function and Mechanism of Small Molecule Artificial Transcriptional Regulators

09:20—09:40
Coffee Break

Macdonald Foyer
11:00
On Own for Lunch and Recreation

16:30—17:00
Coffee Available

Macdonald Foyer
17:00—19:00
Small Molecules: Modeling and Properties (Joint)
Meeting has ended...abstracts no longer viewable online.

Macdonald ABCD
* William J. Greenlee, Schering-Plough Research Institute, USA

Ruth M. Lightfoot-Dunn, Amgen Inc., USA
Causes and Remedies for Candidate Attrition

Marc K. Hellerstein, University of California, Berkeley, USA
Systems Biology: The Full Consequences of Hitting my Target

* Gregory L. Verdine, Harvard University, USA
Drugging Oncogenic Transcription Factors

19:30—20:30
Social Hour with Lite Bites

Frontenac
20:00—23:00
Entertainment

Frontenac

SUNDAY, APRIL 25

 
Departure


*Session Chair †Invited, not yet responded.



We gratefully acknowledge support for this conference from:


Directors' Fund


These generous unrestricted gifts allow our Directors to schedule meetings in a wide variety of important areas, many of which are in the early stages of research.

Click here to view all of the donors who support the Directors' Fund.



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


National Institutes of Health

Grant No. 1R13GM093404-01




We gratefully acknowledge additional support for this conference from:

AstraZeneca Pharmaceuticals, L.P. Biogen Idec
Takeda Pharmaceutical Company Limited
Cytokinetics, Inc.


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



Abbott Laboratories


Bristol-Myers Squibb Company


Heptares Therapeutics Ltd


Merck & Co., Inc.


Merck Research Laboratories


Sanofi US


Schering-Plough Research Institute


Tibotec BVBA


Bristol-Myers Squibb Company


We appreciate the organizations that provide Keystone Symposia with additional support, such as marketing and advertising:

Pubget Inc.

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


Click here to view more of these organizations


If your organization is interested in joining these entities in support of Keystone Symposia, please contact: Sarah Lavicka, Director of Development, Email: sarahl@keystonesymposia.org,
Phone:+1 970-262-2690

Click here for more information on Industry Support and Recognition Opportunities.

If you are interested in becoming an advertising/marketing in-kind partner, please contact:
Yvonne Psaila, Director, Marketing and Communications, Email: yvonnep@keystonesymposia.org,
Phone:+1 970-262-2676