| Tuesday, April 20 |
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3:00 - 7:30 PM
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Registration
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Macdonald Foyer
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6:30 - 7:30 PM
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Refreshments
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Macdonald Foyer
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7:30 - 8:30 PM
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Keynote Address (Joint)
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Macdonald ABCD
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Jeff Blaney,
Genentech, Inc.
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Stephen W. Fesik,
Vanderbilt University School of Medicine
Targeting Protein-Protein Interactions Using Fragment-Based Methods and Structure-Based Design
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8:30 - 8:45 PM
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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.
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Macdonald ABCD
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| Wednesday, April 21 |
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7:00 - 8:00 AM
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Breakfast
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Frontenac
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8:00 - 11:00 AM
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New Opportunities in Small Molecule Drug Discovery (Joint)
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Macdonald ABCD
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Anna K. Mapp,
University of Michigan
Catching Transcriptional Activators in the Act
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James A. Wells,
University of California, San Francisco
Turning Enzymes on with Small Molecules
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Saul H. Rosenberg,
Abbott Laboratories
Antagonists of BCL-2 Family Proteins
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Raymond C. Stevens,
The Scripps Research Institute
Structure and Function of the G-Protein Coupled Receptor Family
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Atwood Cheung,
Novartis Institutes for BioMedical Research
Short Talk: A Chemical Proteomics Approach to Identify Tankyrase as a Novel, Druggable Cancer Target in the WNT Signaling Pathway
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9:20 - 9:40 AM
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Coffee Break
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Macdonald Foyer
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11:00 AM -
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On Own for Lunch and Recreation
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11:00 AM - 1:00 PM
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Poster Setup
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Frontenac
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1:00 - 10:00 PM
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Poster Viewing
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Frontenac
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4:30 - 5:00 PM
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Coffee Available
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Macdonald Foyer
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5:00 - 7:00 PM
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SBDD-Medchem Interface (Joint)
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Macdonald ABCD
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Jeff Blaney,
Genentech, Inc.
Unexpected Structure-Based Design Failures and Successes from Fragment Hits
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Arun K. Ghosh,
Purdue University
Structure-Based Design of Aspartic Acid Protease Inhibitors
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Andrew W. Stamford,
Schering-Plough Research Institute
Structure-Based Design of BACE Inhibitors
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Fabian Buller,
ETH Zurich
Short Talk: Small-Molecule Ligand Discovery by High-Throughput Sequencing
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Frontenac
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7:30 - 10:00 PM
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Poster Session 1
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Frontenac
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| Thursday, April 22 |
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7:00 - 8:00 AM
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Breakfast
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Frontenac
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8:00 - 11:15 AM
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Emerging Computational Methods for SBDD
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Macdonald AB
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Jens Meiler,
Vanderbilt University
Merging Ligand- and Structure-Guided Therapeutic Development
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Leslie A. Kuhn,
Michigan State University
Identifying the Right Ligand by Binding Site Comparison
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Woody Sherman,
Schrödinger
Relative Binding Free Energy Calculations via FEP: Progress and Challenges
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Stanley Watowich,
University of Texas Medical Branch
Short Talk: Large-Scale Perturbation-based Free Energy of Binding Calculations to Identify Dengue Inhibitors and their Key Thermodynamic Components
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Kenneth A. Dill,
University of California, San Francisco
The SEA Water Approach to Modeling Solvation
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Hetunandan Kamichetty,
Carnegie Mellon University
Short Talk: Incorporating Configurational Entropy into Binding Free Energy Calculations via Statistical Inference
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9:20 - 9:40 AM
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Coffee Break
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Macdonald Foyer
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11:15 AM -
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On Own for Lunch and Recreation
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11:15 AM - 1:00 PM
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Poster Setup
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Frontenac
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1:00 - 10:00 PM
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Poster Viewing
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Frontenac
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4:30 - 5:00 PM
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Coffee Available
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Macdonald Foyer
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5:00 - 7:00 PM
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Confronting Reality
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Macdonald AB
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Marti S. Head,
GlaxoSmithKline
What Works Now and What Do We Need?
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Anthony Nicholls,
OpenEye Scientific Software
Validation through Blind Protein-Ligand Predictions
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Heather A. Carlson,
University of Michigan, Ann Arbor
CSAR - An NIH-Funded Community Resource for Protein-Ligand Modeling and Validation
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Frontenac
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7:30 - 10:00 PM
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Poster Session 2
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Frontenac
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| Friday, April 23 |
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7:00 - 8:00 AM
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Breakfast
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Frontenac
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8:00 - 9:00 AM
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Special Lecture (Joint)
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Simon F. Campbell,
The Future of the Pharmaceutical Industry, A Personal Perspective
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9:00 - 9:30 AM
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Coffee Break
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Macdonald Foyer
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9:30 AM - 12:00 PM
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Physics of Binding - Theory and Computation
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Macdonald AB
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David J. Huggins,
University of Cambridge
Short Talk: Energetic Analysis of Water Molecules In The Polo-box Domain of Polo-like Kinase 1
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Bruce Tidor,
Massachusetts Institute of Technology
Electrostatic Complementarity, Affinity, and Specificity
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Benoit Roux,
University of Chicago
Computations of Standard Binding Free Energies
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Devarajan Thirumalai,
University of Maryland
Allostery Wiring Diagram in Enzymes and Molecular Motors
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Vasu Chandrasekaran,
Novartis Institutes for Biomedical Research
Short Talk: Cryptic Adaptive Pockets: What Can We Learn from Protein Sequence and Structure Regarding New Pocket Formation?
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Michael K. Gilson,
University of California, San Diego
Configurational Entropy and Molecular Stress
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12:00 PM -
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On Own for Lunch and Recreation
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4:30 - 5:00 PM
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Coffee Available
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Macdonald Foyer
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5:00 - 7:00 PM
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Physics of Binding - Experiment
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Macdonald AB
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Stephen F. Martin,
University of Texas
Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes
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Charalampos Kalodimos,
Rutgers University
Dynamic Activation of Protein Function
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Demetri T. Moustakas,
AstraZeneca Pharmaceuticals LP
The Role of Surface Water and the Hydrophobic Effect in Protein-Ligand Binding
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Frontenac
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| Saturday, April 24 |
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7:00 - 8:00 AM
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Breakfast
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Frontenac
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8:00 - 11:00 AM
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Candidate Attrition in the Pharmaceutical Industry (Joint)
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Macdonald ABCD
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Catherine E. Peishoff,
GlaxoSmithKline Pharmaceuticals
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Paul D. Leeson,
AstraZeneca R&D Charnwood
Overview: What Have We Learned about Attrition?
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Neil Weir,
UCB Pharma S.A.
Can Validated Targets for Biologicals Inform Small Molecule Discovery; Learning from both Approaches
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Martin Stahl,
F. Hofmann-La Roche Ltd
Small Molecule Conformational Preferences in Ligand Design
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William C. Pomerantz,
University of Michigan
Short Talk: Probing the Function and Mechanism of Small Molecule Artificial Transcriptional Regulators
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9:20 - 9:40 AM
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Coffee Break
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Macdonald Foyer
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11:00 AM -
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On Own for Lunch and Recreation
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4:30 - 5:00 PM
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Coffee Available
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Macdonald Foyer
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5:00 - 7:00 PM
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Small Molecules: Modeling and Properties (Joint)
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Macdonald ABCD
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William J. Greenlee,
Schering-Plough Research Institute
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Ruth M. Lightfoot-Dunn,
Amgen Inc.
Causes and Remedies for Candidate Attrition
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Marc K. Hellerstein,
University of California, Berkeley
Systems Biology: The Full Consequences of Hitting my Target
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Gregory L. Verdine,
Harvard University
Drugging Oncogenic Transcription Factors
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7:30 - 8:30 PM
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Social Hour w/ Lite Bites
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Frontenac
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8:00 - 11:00 PM
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Entertainment
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Frontenac
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| Sunday, April 25 |
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Departure
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