Keystone Symposia Conference | Computer-Aided Drug Design

Meeting Program

To view program in "24 hour" time (international) click here.

Tuesday, April 20
3:00 - 7:30 PM	Registration	Macdonald Foyer
6:30 - 7:30 PM	Refreshments	Macdonald Foyer
7:30 - 8:30 PM	Keynote Address (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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
8:30 - 8:45 PM	Orientation for New Attendees and New Investigators Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010 NOTE: 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
7:00 - 8:00 AM	Breakfast	Frontenac
8:00 - 11:00 AM	New Opportunities in Small Molecule Drug Discovery (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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, The Scripps Research Institute, 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
9:20 - 9:40 AM	Coffee Break	Macdonald Foyer
11:00 AM-	On Own for Lunch and Recreation
11:00 AM- 1:00 PM	Poster Setup	Frontenac
1:00 - 10:00 PM	Poster Viewing	Frontenac
4:30 - 5:00 PM	Coffee Available	Macdonald Foyer
5:00 - 7:00 PM	SBDD-Medchem Interface (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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 Stamford, Schering-Plough Research Institute, USA Structure-Based Design of BACE Inhibitors
	Fabian Buller†, ETH Zurich, IPW Gruppe NERI, Switzerland Short Talk: Small-Molecule Ligand Discovery by High-Throughput Sequencing
7:00 - 8:00 PM	Social Hour w/ Lite Bites	Frontenac
7:30 - 10:00 PM	Poster Session 1 Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Frontenac
Thursday, April 22
7:00 - 8:00 AM	Breakfast	Frontenac
8:00 - 11:15 AM	Emerging Computational Methods for SBDD Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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, Schrödinger, 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, University of California, San Francisco, USA The SEA Water Approach to Modeling Solvation
	Hetunandan Kamisetty†, Carnegie Mellon University, USA Short Talk: Incorporating Configurational Entropy into Binding Free Energy Calculations via Statistical Inference
Following Session is for Small Molecule Drug Discovery (Z8)
8:00 - 11:00 AM	Enabling Technologies for New Lead Discovery Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald CD
	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

	David Sherman, University of Michigan, USA Novel Drug Leads from Natural Products and their Derivation from Microbial and Biosynthetic Diversity
	Erin E. Carlson†, Indiana University, USA Short Talk: Innovative Technologies for Natural Products Discovery
	Gregg Siegal†, Leiden University, The Netherlands Short Talk: Into the Great Unknown: Fragment Based Drug Discovery on Membrane Proteins
9:20 - 9:40 AM	Coffee Break	Macdonald Foyer
11:15 AM-	On Own for Lunch and Recreation
11:15 AM- 1:00 PM	Poster Setup	Frontenac
1:00 - 10:00 PM	Poster Viewing	Frontenac
4:30 - 5:00 PM	Coffee Available	Macdonald Foyer
5:00 - 7:00 PM	Confronting Reality Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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
	Rafaela Salgado Ferreira, University of California, San Francisco, USA Short Talk: Evaluating Virtual Screening Performance by Comparison to a High-Throughput Screen Against Cruzain
	Heather A. Carlson, University of Michigan, Ann Arbor, USA CSAR - An NIH-Funded Community Resource for Protein-Ligand Modeling and Validation
Following Session is for Small Molecule Drug Discovery (Z8)
5:00 - 7:00 PM	New Approaches for the Discovery of Protein Kinase Inhibitors Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald CD

	Thorsten Naumann, Sanofi-Aventis Deutschland GmbH, Germany Current and Future Aspects of Lead Finding for Kinase Inhibitors
	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 Deveopment of Allosteric Akt Inhibitors for the Treatment of Cancer
7:00 - 8:00 PM	Social Hour w/ Lite Bites	Frontenac
7:30 - 10:00 PM	Poster Session 2 Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Frontenac
Friday, April 23
7:00 - 8:00 AM	Breakfast	Frontenac
8:00 - 11:00 AM	Physics of Binding - Theory and Computation Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald AB
	Bruce Tidor, Massachusetts Institute of Technology, USA Electrostatic Complementarity, Affinity, and Specificity
	Benoit Roux, Universiy of Chicago, USA Electronic Polarizability and the Calculation of Binding Free Energy
	Devarajan Thirumalai, University of Maryland, USA Talk Title to be Determined
	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 The Role of Configurational Entropy in Binding
	David J. Huggins, , UK Short Talk: Energetic Analysis Of Water Molecules In The Polo-box Domain of Polo-like Kinase 1
Following Session is for Small Molecule Drug Discovery (Z8)
8:00 - 11:00 AM	Discovery of New Drugs for Treatment of Hepatitis C Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald CD

	* Nick Meanwell, Bristol-Myers Squibb, USA Hepatitis C Virus – An Overview of Progress Toward Effective Therapeutics
	John McCauley, Merck Research Laboratories, USA HCV NS3/4a Protease Inhibitors

	Milind Deshpande, Achillion Pharmaceuticals, USA Talk Title to be Determined
	Makonen Belema, Bristol-Myers Squibb, USA The Discovery of Potent HCV Inhibitors Targeting the NS5A Protein
9:20 - 9:40 AM	Coffee Break	Macdonald Foyer
11:00 AM-	On Own for Lunch and Recreation
4:30 - 5:00 PM	Coffee Available	Macdonald Foyer
5:00 - 7:00 PM	Physics of Binding - Experiment Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	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 Moustakas, AstraZeneca Pharmaceuticals LP, USA The Role of Surface Water and the Hydrophobic Effect in Protein-Ligand Binding
Following Session is for Small Molecule Drug Discovery (Z8)
5:00 - 7:00 PM	Late-Breaking Stories of Application of Structure-Based Design to Discovery of Drug Candidates Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald CD
	* William J. Greenlee, Schering-Plough Research Institute, USA
	Max Cummings, Tibotec, Belgium Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
	Kimberly Anne Burkhard†, University of Maryland Baltimore, USA Short Talk: Identification of Small Molecules that Target ERK2 Docking Sites and are Selective Substrate Inhibitors
	Gianni Chessari†, Astex Therapeutics, UK Short Talk: Fragment-based Drug Discovery Applied to Heat Shock Protein 90 (HSP90)
	Pooja Sharma†, Monash University (Parkville Campus), 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
7:00 - 8:00 PM	Social Hour w/ Lite Bites	Frontenac
Saturday, April 24
7:00 - 8:00 AM	Breakfast	Frontenac
8:00 - 11:00 AM	Candidate Attrition in the Pharmaceutical Industry (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald ABCD
	* Paul Leeson, AstraZeneca R&D Charnwood, UK Overview: What Have We Learned about Attrition?
	Ruth 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
	Ismail Kola, UCB Pharma S.A., Belgium Talk Title to be Determined
9:20 - 9:40 AM	Coffee Break	Macdonald Foyer
11:00 AM-	On Own for Lunch and Recreation
4:30 - 5:00 PM	Coffee Available	Macdonald Foyer
5:00 - 6:30 PM	Small Molecules: Modeling and Properties (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald ABCD
	Martin Stahl, F. Hofmann-La Roche Ltd, Switzerland Small Molecule Conformational Preferences in Ligand Design
	* Gregory L. Verdine, Harvard University, USA Drugging Oncogenic Transcription Factors
6:30 - 7:30 PM	Closing Remarks (Joint) Registered attendees for this meeting can view Abstracts for this session starting on 03/20/2010	Macdonald ABCD
	* William J. Greenlee, Schering-Plough Research Institute, USA
	Simon F. Campbell, , UK The Future of the Pharmaceutical Industry, A Personal Perspective
7:00 - 8:00 PM	Social Hour w/ Lite Bites	Frontenac
8:00 - 11:00 PM	Entertainment	Frontenac
Sunday, April 25
	Departure
*=Session Chair †=Speaker invited, not yet responded.

Keystone Symposia would like to thank the sponsor of this meeting for their generous support:

We gratefully acknowledge additional support for this conference from:


Abbott Laboratories	GlaxoSmithKline
Schering-Plough Research Institute	Schrödinger

The 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 organizations that provide Keystone Symposia with additional support, such as marketing and advertising...

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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.

Computer-Aided Drug Design (Z7)