| Saturday, March 29 |
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3:00 - 7:30 PM
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Registration
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Foyer
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6:30 - 7:30 PM
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Refreshments
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Foyer
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7:30 - 8:30 PM
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Keynote Address
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Storm Peak/Mt. Werner
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Kenneth M. Merz, Jr.,
University of Florida
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Irwin D. Kuntz Jr.,
University of California, San Francisco
Perspectives on Structure-Based Design
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| Sunday, March 30 |
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7:00 - 8:00 AM
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Breakfast
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Sunshine/Rainbow/Twilight
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8:00 - 11:00 AM
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Simulations in Drug Discovery
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Storm Peak/Mt. Werner
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*
Charles H. Reynolds,
Johnson & Johnson Pharmaceutical Research & Development, LLC
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William L. Jorgensen,
Yale University
FEP-Guided Lead Optimization
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Benoit Roux,
Universiy of Chicago
Using Simulations to Estimate Binding Free Energies
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Holger Gohlke,
Universität Frankfurt
Elastic Potential Grids: A New Paradigm for Fully-Flexible Docking
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Celia Schiffer,
University of Massachusetts Medical School
Combating Drug Resistance: Lessons from Substrate Recognition in HIV-1 Protease
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Gennady Verkhivker,
University of Kansas
Short Talk: Computational Approaches for Predicting Cancer Mutations in Protein Kinases and Design of Personalized Medicine
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9:20 - 9:40 AM
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Coffee Break
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Foyer
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11:00 AM - 1:00 PM
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Poster Setup
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Sunshine
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1:00 - 10:00 PM
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Poster Viewing
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Sunshine
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4:30 - 5:00 PM
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Coffee Available
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Foyer
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5:00 - 7:00 PM
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Structure-Based Drug Design
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Storm Peak/Mt. Werner
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*
William L. Jorgensen,
Yale University
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Marti S. Head,
GlaxoSmithKline
10,000 Hrs and Loving IT: How to be Successful as a Computational Chemist
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Brian K. Shoichet,
University of California, San Francisco
Prospective Parallel Docking and High Throughput Screens
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Gerhard Klebe,
Philipps University Marburg
From Hits to Leads Consulting Data Mining, Virtual Screening, Crystallography and Isothermal Titration Calorimetry
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Marcel L. Verdonk,
Astex Therapeutics Ltd
Short Talk: Using Large Numbers of X-Ray Structures to Construct Targeted Scoring Functions
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Sunshine
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7:30 - 10:00 PM
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Poster Session 1
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Sunshine
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| Monday, March 31 |
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7:00 - 8:00 AM
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Breakfast
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Sunshine/Rainbow/Twilight
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8:00 - 11:00 AM
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Ligand-Based Drug Design
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Storm Peak/Mt. Werner
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*
Marti S. Head,
GlaxoSmithKline
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Alexander Tropsha,
University of North Carolina at Chapel Hill
Knowledge Discovery in Biomolecular Databases Using Advanced QSAR Modeling Approaches
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Robert S. Pearlman,
University of Texas at Austin
Cheminformatics for CADD, Etc.
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Diane Joseph-McCarthy,
AstraZeneca, R+D Boston
Pharmacophores for Drug Discovery
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Rebecca C. Wade,
EML Research gGmbH
Structure-Based Approaches for Target-Selective Drug Design
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Charles H. Reynolds,
Johnson & Johnson Pharmaceutical Research & Development, LLC
Short Talk: Trends in Ligand Efficiency: Where do They Come From?
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9:20 - 9:40 AM
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Coffee Break
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Foyer
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11:00 AM - 1:00 PM
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Poster Setup
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Sunshine
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1:00 - 10:00 PM
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Poster Viewing
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Sunshine
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4:30 - 5:00 PM
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Coffee Available
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Foyer
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5:00 - 7:00 PM
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New Computational Technologies in Drug Discovery
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Storm Peak/Mt. Werner
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*
Carlos Simmerling,
State University of New York at Stony Brook
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Kenneth M. Merz, Jr.,
University of Florida
Quantum Mechanics in Drug Discovery and Design
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David E. Shaw,
D. E. Shaw Research
Toward Millisecond-Scale Molecular Dynamics Simulations of Proteins
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Dipesh Risal,
Accelrys
Short Talk: Towards Increased Accuracy in Computational Drug Discovery Applications
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Heather A. Carlson,
University of Michigan, Ann Arbor
Short Talk: Fundamental Differences between High and Low Affinity Complexes of Enzymes and Non-Enzymes
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Sunshine
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7:30 - 10:00 PM
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Poster Session 2
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Sunshine
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| Tuesday, April 1 |
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7:00 - 8:00 AM
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Breakfast
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Sunshine/Rainbow/Twilight
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8:00 - 11:00 AM
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Application of Computer-Aided Design in ADME/Tox
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Storm Peak/Mt. Werner
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Max Cummings,
Tibotec
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William J. Egan,
Novartis Institutes for BioMedical Research
The Challenges of Understanding ADME/Tox Properties from the Experimental and Computational Perspective
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Christopher D. Snow,
California Institute of Technology
Engineered Cytochrome P450 in Drug Discovery
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Andrew M. Davis,
AstraZeneca R&D
QSAR Modelling of ADME/Tox Endpoints
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Marcel J. de Groot,
Pfizer Global Research & Development
P450 Metabolism Predictions - Models & Examples
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Paul C. Hawkins,
OpenEye Scientific Software
Short Talk: Validation using the RCSB: Good Idea or Bad Idea?
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9:20 - 9:40 AM
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Coffee Break
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Foyer
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11:00 AM - 1:00 PM
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Poster Setup
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Sunshine
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1:00 - 10:00 PM
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Poster Viewing
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Sunshine
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4:30 - 5:00 PM
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Coffee Available
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Foyer
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5:00 - 7:00 PM
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When there isn’t a Crystal Structure
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Storm Peak/Mt. Werner
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Deborah A. Loughney,
Bristol-Myers Squibb
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Torsten Schwede,
Biozentrum University of Basel & Swiss Institute of Bioinformatics
Protein Structure Homology Modeling
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Matthew P. Jacobson,
University of California, San Francisco
Improving the Robustness of Docking Against Homology Models
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Jacquelyn S. Fetrow,
Wake Forest University
Feature Analysis of Functional Sites in Proteins
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Sunshine
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7:30 - 10:00 PM
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Poster Session 3
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Sunshine
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| Wednesday, April 2 |
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7:00 - 8:00 AM
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Breakfast
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Sunshine/Rainbow/Twilight
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8:00 - 11:00 AM
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Successful Application of Modeling in Drug Design: Case Studies
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Storm Peak/Mt. Werner
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William J. Egan,
Novartis Institutes for BioMedical Research
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Kate Holloway,
Merck Research Laboratories
Modeling Aspartyl Proteases: From HIV Protease to beta-Secretase
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Deborah A. Loughney,
Bristol-Myers Squibb
The Discovery and Optimization of Novel Guanidine Inhibitors of BACE-1: A Structural Perspective
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Paul Charifson,
Vertex Pharmaceuticals, Inc.
Discovery and Optimization of a Novel Class of Dual-Targeting Antibacterial Agents that Inhibit Both DNA Gyrase & Topoisomerase IV
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Ben M. Dunn,
University of Florida College of Medicine
Design of Plasmepsin Inhibitors based on Combinatorial Substrate Analysis, Crystallography, and Molecular Modeling
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9:20 - 9:40 AM
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Coffee Break
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Foyer
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4:30 - 5:00 PM
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Coffee Available
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Foyer
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5:00 - 7:00 PM
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Diseases of the Third World
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Storm Peak/Mt. Werner
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Carlos Simmerling,
State University of New York at Stony Brook
Using Computer Simulations to Investigate Conformational Dynamics of HIV-1 Protease
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Robert K. Campbell,
Marine Biological Laboratory
Computer Aided Repositioning of Drug Discovery to Target Parasitic Diseases
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Peter C. Preusch,
National Institute of General Medical Sciences
Short Talk: NIGMS Supported Drug Docking and Screening Data Resource
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Dagmar Ringe,
Brandeis University
Hot Spots on Protein Surfaces
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7:00 - 8:00 PM
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Social Hour w/ Lite Bites
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Sunshine
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8:00 - 11:00 PM
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Entertainment
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Sunshine
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| Thursday, April 3 |
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Departure
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