Web Desc
Computer-Aided Drug Design
joint with New Directions in Small Molecule Drug Discovery
Organizer(s): Michael K. Gilson, Catherine E. Peishoff and Jeff Blaney
Date: April 20 - 25, 2010
Location: Fairmont Chateau Whistler, Whistler, BC, Canada
Sponsored by Johnson & Johnson Pharmaceutical Research & Development, L.L.C.
Summary of Meeting:
The purpose of this meeting is to stimulate progress in the methods of computer-aided drug design. This will be accomplished by bringing theory and practice into contact at a number of levels in order to highlight interesting and important practical problems waiting to be solved, and by deepening participants’ understanding of the science underlying these challenges.
Scholarship Deadline: December 21 2009
Discounted Abstract Deadline: December 21 2009
Abstract Deadline: January 20 2010
Discounted Registration Deadline: February 23 2010
We gratefully acknowledge additional support for this conference from:
Johnson & Johnson Pharmaceutical Research & Development, L.L.C.
We gratefully acknowledge additional in-kind support for this conference from those foregoing speaker expense reimbursements:

Abbott Laboratories

AstraZeneca Pharmaceuticals, L.P.

GlaxoSmithKline

Schering-Plough Research Institute

Schrödinger
We appreciate the organizations that provide Keystone Symposia with additional support, such as marketing and advertising:
Pubget Inc.
We gratefully acknowledge the generous grant for this conference provided by:

National Institute of General Medical Sciences (NIGMS)
Grant No. 1R13GM093403-01
We appreciate the organizations that provide Keystone Symposia with additional support, such as marketing and advertising:

Click here to view more of these organizations
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

Program

Tuesday, April 20 | 3:00PM - 7:30PM
Registration
Room: Macdonald Foyer


Tuesday, April 20 | 6:30PM - 7:30PM
Refreshments
Room: Macdonald Foyer


Tuesday, April 20 | 7:30PM - 8:30PM
Keynote Address (Joint)
Room: Macdonald ABCD

Speaker 1 of 2
* Jeff Blaney, Genentech, Inc., USA

Tuesday, April 20 | 7:30PM - 8:30PM
Keynote Address (Joint)
Room: Macdonald ABCD

Speaker 2 of 2
Stephen W. Fesik, Vanderbilt University School of Medicine, USA
Targeting Protein-Protein Interactions Using Fragment-Based Methods and Structure-Based Design

Tuesday, April 20 | 8:30PM - 8:45PM
Orientation for New Attendees and New Investigators
Room: Macdonald ABCD
Keystone Symposia's Chief Scientific Officer, Dr. Andy Robertson, to lead discussion in a 'What to Expect during your Attendance' for interested delegates.

Wednesday, April 21 | 7:00AM - 8:00AM
Breakfast
Room: Frontenac


Wednesday, April 21 | 8:00AM - 11:00AM
New Opportunities in Small Molecule Drug Discovery (Joint)
Room: Macdonald ABCD

Speaker 1 of 5
* Anna K. Mapp, University of Michigan, USA
Catching Transcriptional Activators in the Act

Wednesday, April 21 | 8:00AM - 11:00AM
New Opportunities in Small Molecule Drug Discovery (Joint)
Room: Macdonald ABCD

Speaker 2 of 5
James A. Wells, University of California, San Francisco, USA
Turning Enzymes on with Small Molecules

Wednesday, April 21 | 8:00AM - 11:00AM
New Opportunities in Small Molecule Drug Discovery (Joint)
Room: Macdonald ABCD

Speaker 3 of 5
Saul H. Rosenberg, Abbott Laboratories, USA
Antagonists of BCL-2 Family Proteins

Wednesday, April 21 | 8:00AM - 11:00AM
New Opportunities in Small Molecule Drug Discovery (Joint)
Room: Macdonald ABCD

Speaker 4 of 5
Raymond Stevens, ShanghaiTech University and University of Southern California, USA
Structure and Function of the G-Protein Coupled Receptor Family

Wednesday, April 21 | 8:00AM - 11:00AM
New Opportunities in Small Molecule Drug Discovery (Joint)
Room: Macdonald ABCD

Speaker 5 of 5
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

Wednesday, April 21 | 9:20AM - 9:40AM
Coffee Break
Room: Macdonald Foyer


Wednesday, April 21 | 11:00AM - 11:00AM
On Own for Lunch and Recreation


Wednesday, April 21 | 11:00AM - 1:00PM
Poster Setup
Room: Frontenac


Wednesday, April 21 | 1:00PM - 10:00PM
Poster Viewing
Room: Frontenac


Wednesday, April 21 | 4:30PM - 5:00PM
Coffee Available
Room: Macdonald Foyer


Wednesday, April 21 | 5:00PM - 7:00PM
SBDD-Medchem Interface (Joint)
Room: Macdonald ABCD

Speaker 1 of 4
* Jeff Blaney, Genentech, Inc., USA
Unexpected Structure-Based Design Failures and Successes from Fragment Hits

Wednesday, April 21 | 5:00PM - 7:00PM
SBDD-Medchem Interface (Joint)
Room: Macdonald ABCD

Speaker 2 of 4
Arun K. Ghosh, Purdue University, USA
Structure-Based Design of Aspartic Acid Protease Inhibitors

Wednesday, April 21 | 5:00PM - 7:00PM
SBDD-Medchem Interface (Joint)
Room: Macdonald ABCD

Speaker 3 of 4
Andrew W. Stamford, Schering-Plough Research Institute, USA
Structure-Based Design of BACE Inhibitors

Wednesday, April 21 | 5:00PM - 7:00PM
SBDD-Medchem Interface (Joint)
Room: Macdonald ABCD

Speaker 4 of 4
Fabian Buller, Neurimmune AG, Switzerland
Short Talk: Small-Molecule Ligand Discovery by High-Throughput Sequencing

Wednesday, April 21 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Frontenac


Wednesday, April 21 | 7:30PM - 10:00PM
Poster Session 1
Room: Frontenac


Thursday, April 22 | 7:00AM - 8:00AM
Breakfast
Room: Frontenac


Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 1 of 6
Jens Meiler, Vanderbilt University, USA
Merging Ligand- and Structure-Guided Therapeutic Development

Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 2 of 6
Leslie A. Kuhn, Michigan State University, USA
Identifying the Right Ligand by Binding Site Comparison

Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 3 of 6
Woody Sherman, Silicon Therapeutics, USA
Relative Binding Free Energy Calculations via FEP: Progress and Challenges

Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 4 of 6
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

Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 5 of 6
* Kenneth A. Dill, Stony Brook University, USA
The SEA Water Approach to Modeling Solvation

Thursday, April 22 | 8:00AM - 11:15AM
Emerging Computational Methods for SBDD
Room: Macdonald AB

Speaker 6 of 6
Hetunandan Kamichetty, Carnegie Mellon University, USA
Short Talk: Incorporating Configurational Entropy into Binding Free Energy Calculations via Statistical Inference

Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 1 of 6
* George Hartman, Novira Therapeutics, USA


Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 2 of 6
Miles Congreve, Heptares Therapeutics Ltd, UK
Fragment and Biophysical Screening Approaches to GPCR Drug Discovery


Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 3 of 6
Thomas Franch, Nuevolution A/S, Denmark
Fragment Based Lead Discovery using Millions of Screening Compounds


Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 4 of 6
Thorsten Naumann, Sanofi-Aventis Deutschland GmbH, Germany
Current and Future Aspects of Lead Finding for Kinase Inhibitors


Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 5 of 6
Gregg Siegal, ZoBio, Netherlands
Short Talk: Into the Great Unknown: Fragment Based Drug Discovery on Membrane Proteins


Thursday, April 22 | 8:00AM - 11:00AM
Enabling Technologies for New Lead Discovery
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 6 of 6
Erin E. Carlson, Indiana University, USA
Short Talk: Innovative Technologies for Natural Products Discovery


Thursday, April 22 | 9:20AM - 9:40AM
Coffee Break
Room: Macdonald Foyer


Thursday, April 22 | 11:15AM - 11:15AM
On Own for Lunch and Recreation


Thursday, April 22 | 11:15AM - 1:00PM
Poster Setup
Room: Frontenac


Thursday, April 22 | 1:00PM - 10:00PM
Poster Viewing
Room: Frontenac


Thursday, April 22 | 4:30PM - 5:00PM
Coffee Available
Room: Macdonald Foyer


Thursday, April 22 | 5:00PM - 7:00PM
Confronting Reality
Room: Macdonald AB

Speaker 1 of 3
* Marti S. Head, GlaxoSmithKline, USA
What Works Now and What Do We Need?

Thursday, April 22 | 5:00PM - 7:00PM
Confronting Reality
Room: Macdonald AB

Speaker 2 of 3
Anthony Nicholls, OpenEye Scientific Software, USA
Validation through Blind Protein-Ligand Predictions

Thursday, April 22 | 5:00PM - 7:00PM
Confronting Reality
Room: Macdonald AB

Speaker 3 of 3
Heather A. Carlson, University of Michigan, Ann Arbor, USA
CSAR - An NIH-Funded Community Resource for Protein-Ligand Modeling and Validation

Thursday, April 22 | 5:00PM - 7:00PM
New Approaches for the Discovery of Protein Kinase Inhibitor
s
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 1 of 3
David H. Sherman, University of Michigan, USA
Novel Drug Leads from Natural Products and their Derivation from Microbial and Biosynthetic Diversity


Thursday, April 22 | 5:00PM - 7:00PM
New Approaches for the Discovery of Protein Kinase Inhibitor
s
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 2 of 3
David G. Hangauer, SUNY Buffalo, USA
Discovery of KX2-391: A Phase II Src Signaling Inhibitor with a Second MOA


Thursday, April 22 | 5:00PM - 7:00PM
New Approaches for the Discovery of Protein Kinase Inhibitor
s
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 3 of 3
* Philip Sanderson, Merck & Co., Inc., USA
The Discovery and Development of Allosteric Akt Inhibitors for the Treatment of Cancer


Thursday, April 22 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Frontenac


Thursday, April 22 | 7:30PM - 10:00PM
Poster Session 2
Room: Frontenac


Friday, April 23 | 7:00AM - 8:00AM
Breakfast
Room: Frontenac


Friday, April 23 | 8:00AM - 9:00AM
Special Lecture (Joint)

Speaker 1 of 1
Simon F. Campbell, UK
The Future of the Pharmaceutical Industry, A Personal Perspective

Friday, April 23 | 9:00AM - 9:30AM
Coffee Break
Room: Macdonald Foyer


Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 1 of 6
David J. Huggins, University of Cambridge, UK
Short Talk: Energetic Analysis of Water Molecules In The Polo-box Domain of Polo-like Kinase 1

Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 2 of 6
Bruce Tidor, Massachusetts Institute of Technology, USA
Electrostatic Complementarity, Affinity, and Specificity

Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 3 of 6
Benoit Roux, University of Chicago, USA
Computations of Standard Binding Free Energies

Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 4 of 6
Devarajan Thirumalai, University of Maryland, USA
Allostery Wiring Diagram in Enzymes and Molecular Motors

Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 5 of 6
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?

Friday, April 23 | 9:30AM - 12:00PM
Physics of Binding - Theory and Computation
Room: Macdonald AB

Speaker 6 of 6
* Michael K. Gilson, University of California, San Diego, USA
Configurational Entropy and Molecular Stress

Friday, April 23 | 9:30AM - 11:30AM
Discovery of New Drugs for Treatment of Hepatitis C
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 1 of 4
* Makonen Belema, Bristol-Myers Squibb, USA
Hepatitis C Virus – An Overview of Progress Toward Effective Therapeutics


Friday, April 23 | 9:30AM - 11:30AM
Discovery of New Drugs for Treatment of Hepatitis C
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 2 of 4
John A. McCauley, Merck Research Laboratories, USA
HCV NS3/4a Protease Inhibitors


Friday, April 23 | 9:30AM - 11:30AM
Discovery of New Drugs for Treatment of Hepatitis C
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 3 of 4
Max Cummings, Janssen R&D, USA
Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target


Friday, April 23 | 9:30AM - 11:30AM
Discovery of New Drugs for Treatment of Hepatitis C
This session is from Small Molecule Drug Discovery
Room: Macdonald CD

Speaker 4 of 4
Makonen Belema, Bristol-Myers Squibb, USA
The Discovery of Potent HCV Inhibitors Targeting the NS5A Protein


Friday, April 23 | 12:00PM - 12:00PM
On Own for Lunch and Recreation


Friday, April 23 | 4:30PM - 5:00PM
Coffee Available
Room: Macdonald Foyer


Friday, April 23 | 5:00PM - 7:00PM
Physics of Binding - Experiment
Room: Macdonald AB

Speaker 1 of 3
* Stephen F. Martin, University of Texas, USA
Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes

Friday, April 23 | 5:00PM - 7:00PM
Physics of Binding - Experiment
Room: Macdonald AB

Speaker 2 of 3
Charalampos Babis Kalodimos, St. Jude Children's Research Hospital, USA
Dynamic Activation of Protein Function

Friday, April 23 | 5:00PM - 7:00PM
Physics of Binding - Experiment
Room: Macdonald AB

Speaker 3 of 3
Demetri T. Moustakas, Alkermes, USA
The Role of Surface Water and the Hydrophobic Effect in Protein-Ligand Binding

Friday, April 23 | 5:00PM - 7:00PM
Late-Breaking Stories of Application of Structure-Based Desi
gn to Discovery of Drug Candidates
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 1 of 5
* William J. Greenlee, Schering-Plough Research Institute, USA


Friday, April 23 | 5:00PM - 7:00PM
Late-Breaking Stories of Application of Structure-Based Desi
gn to Discovery of Drug Candidates
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 2 of 5
Kimberly Anne Burkhard, University of Maryland Baltimore, USA
Short Talk: Identification of Small Molecules that Target ERK2 Docking Sites and are Selective Substrate Inhibitors


Friday, April 23 | 5:00PM - 7:00PM
Late-Breaking Stories of Application of Structure-Based Desi
gn to Discovery of Drug Candidates
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 3 of 5
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


Friday, April 23 | 5:00PM - 7:00PM
Late-Breaking Stories of Application of Structure-Based Desi
gn to Discovery of Drug Candidates
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 4 of 5
Eric Martin, Novartis, USA
Short Talk: Protein Family-Based Molding with 2D Profile-Qsar and 3D Surrogate AutoShim Ensemble Docking


Friday, April 23 | 5:00PM - 7:00PM
Late-Breaking Stories of Application of Structure-Based Desi
gn to Discovery of Drug Candidates
This session is from Small Molecule Drug Discovery

Room: Macdonald CD

Speaker 5 of 5
Zhengrong Zhu, Merck, USA
Short Talk: Confronting Reality: When Millions of Compounds are not Enough


Friday, April 23 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Frontenac


Saturday, April 24 | 7:00AM - 8:00AM
Breakfast
Room: Frontenac


Saturday, April 24 | 8:00AM - 11:00AM
Candidate Attrition in the Pharmaceutical Industry (Joint)
Room: Macdonald ABCD

Speaker 1 of 5
* Catherine E. Peishoff, GlaxoSmithKline Pharmaceuticals, USA

Saturday, April 24 | 8:00AM - 11:00AM
Candidate Attrition in the Pharmaceutical Industry (Joint)
Room: Macdonald ABCD

Speaker 2 of 5
* Paul D. Leeson, GlaxoSmithKline, UK
Overview: What Have We Learned about Attrition?

Saturday, April 24 | 8:00AM - 11:00AM
Candidate Attrition in the Pharmaceutical Industry (Joint)
Room: Macdonald ABCD

Speaker 3 of 5
Neil Weir, UCB Pharma S.A., Belgium
Can Validated Targets for Biologicals Inform Small Molecule Discovery; Learning from both Approaches

Saturday, April 24 | 8:00AM - 11:00AM
Candidate Attrition in the Pharmaceutical Industry (Joint)
Room: Macdonald ABCD

Speaker 4 of 5
Martin G. Stahl, F. Hofmann-La Roche Ltd, Switzerland
Small Molecule Conformational Preferences in Ligand Design

Saturday, April 24 | 8:00AM - 11:00AM
Candidate Attrition in the Pharmaceutical Industry (Joint)
Room: Macdonald ABCD

Speaker 5 of 5
William C. Pomerantz, University of Michigan, USA
Short Talk: Probing the Function and Mechanism of Small Molecule Artificial Transcriptional Regulators

Saturday, April 24 | 9:20AM - 9:40AM
Coffee Break
Room: Macdonald Foyer


Saturday, April 24 | 11:00AM - 11:00AM
On Own for Lunch and Recreation


Saturday, April 24 | 4:30PM - 5:00PM
Coffee Available
Room: Macdonald Foyer


Saturday, April 24 | 5:00PM - 7:00PM
Small Molecules: Modeling and Properties (Joint)
Room: Macdonald ABCD

Speaker 1 of 4
* William J. Greenlee, Schering-Plough Research Institute, USA

Saturday, April 24 | 5:00PM - 7:00PM
Small Molecules: Modeling and Properties (Joint)
Room: Macdonald ABCD

Speaker 2 of 4
Ruth M. Lightfoot-Dunn, Amgen Inc., USA
Causes and Remedies for Candidate Attrition

Saturday, April 24 | 5:00PM - 7:00PM
Small Molecules: Modeling and Properties (Joint)
Room: Macdonald ABCD

Speaker 3 of 4
Marc K. Hellerstein, University of California, Berkeley, USA
Systems Biology: The Full Consequences of Hitting my Target

Saturday, April 24 | 5:00PM - 7:00PM
Small Molecules: Modeling and Properties (Joint)
Room: Macdonald ABCD

Speaker 4 of 4
* Gregory L. Verdine, Harvard University, USA
Drugging Oncogenic Transcription Factors

Saturday, April 24 | 7:30PM - 8:30PM
Social Hour with Lite Bites
Room: Frontenac


Saturday, April 24 | 8:00PM - 11:00PM
Entertainment
Room: Frontenac


Saturday, April 24 | 8:00PM - 11:00PM
Cash Bar
Room: Frontenac


Sunday, April 25 | 10:25AM - 10:25AM
Departure


*Session Chair.