Web Desc
Computer-Aided Drug Design
Organizer(s): Kenneth M. Merz, Jr., Charles H. Reynolds and Dagmar Ringe
Date: March 29 - April 03, 2008
Location: Sheraton Steamboat Resort, Steamboat Springs, Colorado, USA
Supported by the Director's Fund
For important information on the coronavirus, please click here
Summary of Meeting:
The Keystone Symposia meeting on “Computer-Aided Drug Design” will bring leading academic and industrial researchers together to discuss the many facets of computer-aided approaches to drug discovery. The goal of this meeting is to cover the use and development of cutting-edge theoretical computational methods for structure-based design, ligand-based design, ADME/tox modeling, and homology modeling. Case studies that illustrate the interface between modeling, structural biology and medicinal chemistry will also be presented. The meeting will emphasize how computational approaches can be used to address many of the key issues in drug discovery. The Keystone Symposia format provides an extraordinary opportunity for a broad array of computational chemists, structural biologists, and medicinal chemists to meet and exchange ideas on the newest approaches to using structure and modeling to discover new pharmaceuticals.
Scholarship Deadline: November 29 2007
Discounted Abstract Deadline: November 29 2007
Abstract Deadline: December 31 2007
Discounted Registration Deadline: January 29 2008
We gratefully acknowledge additional support for this conference from:
Chemical Computing Group, Inc.Journal of Chemical Information & ModelingMerck & Co., Inc.
We gratefully acknowledge additional in-kind support for this conference from those foregoing speaker expense reimbursements:

Bristol-Myers Squibb Company

GlaxoSmithKline

Pfizer Limited

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

National Institute of Allergy and Infectious Diseases (NIAID)
Grant No. 1R13AI077169-01
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

Saturday, March 29 | 3:00PM - 7:30PM
Registration
Room: Foyer


Saturday, March 29 | 6:30PM - 7:30PM
Refreshments
Room: Foyer


Saturday, March 29 | 7:30PM - 8:30PM
Keynote Address
Room: Storm Peak/Mt. Werner

Speaker 1 of 2
* Kenneth M. Merz, Jr., University of Florida, USA

Saturday, March 29 | 7:30PM - 8:30PM
Keynote Address
Room: Storm Peak/Mt. Werner

Speaker 2 of 2
Irwin D. Kuntz Jr., University of California, San Francisco, USA
Perspectives on Structure-Based Design

Sunday, March 30 | 7:00AM - 8:00AM
Breakfast
Room: Sunshine/Rainbow/Twilight


Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 1 of 6
* Charles H. Reynolds, USA

Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 2 of 6
William L. Jorgensen, Yale University, USA
FEP-Guided Lead Optimization

Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 3 of 6
Benoit Roux, University of Chicago, USA
Using Simulations to Estimate Binding Free Energies

Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 4 of 6
Holger Gohlke, Universität Frankfurt, Germany
Elastic Potential Grids: A New Paradigm for Fully-Flexible Docking

Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 5 of 6
Celia A. Schiffer, University of Massachusetts Medical School, USA
Combating Drug Resistance: Lessons from Substrate Recognition in HIV-1 Protease

Sunday, March 30 | 8:00AM - 11:00AM
Simulations in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 6 of 6
Gennady Verkhivker, University of Kansas, USA
Short Talk: Computational Approaches for Predicting Cancer Mutations in Protein Kinases and Design of Personalized Medicine

Sunday, March 30 | 9:20AM - 9:40AM
Coffee Break
Room: Foyer


Sunday, March 30 | 11:00AM - 1:00PM
Poster Setup
Room: Sunshine


Sunday, March 30 | 1:00PM - 10:00PM
Poster Viewing
Room: Sunshine


Sunday, March 30 | 4:30PM - 5:00PM
Coffee Available
Room: Foyer


Sunday, March 30 | 5:00PM - 7:00PM
Structure-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 1 of 5
* William L. Jorgensen, Yale University, USA

Sunday, March 30 | 5:00PM - 7:00PM
Structure-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 2 of 5
Marti S. Head, GlaxoSmithKline, USA
10,000 Hrs and Loving IT: How to be Successful as a Computational Chemist

Sunday, March 30 | 5:00PM - 7:00PM
Structure-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 3 of 5
Brian K. Shoichet, University of California, San Francisco, USA
Prospective Parallel Docking and High Throughput Screens

Sunday, March 30 | 5:00PM - 7:00PM
Structure-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 4 of 5
Gerhard Klebe, Philipps University Marburg, Germany
From Hits to Leads Consulting Data Mining, Virtual Screening, Crystallography and Isothermal Titration Calorimetry

Sunday, March 30 | 5:00PM - 7:00PM
Structure-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 5 of 5
Marcel L. Verdonk, Astex Therapeutics Ltd, UK
Short Talk: Using Large Numbers of X-Ray Structures to Construct Targeted Scoring Functions

Sunday, March 30 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Sunshine


Sunday, March 30 | 7:30PM - 10:00PM
Poster Session 1
Room: Sunshine


Monday, March 31 | 7:00AM - 8:00AM
Breakfast
Room: Sunshine/Rainbow/Twilight


Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 1 of 6
* Marti S. Head, GlaxoSmithKline, USA

Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 2 of 6
Alexander Tropsha, University of North Carolina at Chapel Hill, USA
Knowledge Discovery in Biomolecular Databases Using Advanced QSAR Modeling Approaches

Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 3 of 6
Robert S. Pearlman, University of Texas at Austin, USA
Cheminformatics for CADD, Etc.

Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 4 of 6
Diane Joseph-McCarthy, AstraZeneca, R+D Boston, USA
Pharmacophores for Drug Discovery

Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 5 of 6
Rebecca C. Wade, EML Research gGmbH, Germany
Structure-Based Approaches for Target-Selective Drug Design

Monday, March 31 | 8:00AM - 11:00AM
Ligand-Based Drug Design
Room: Storm Peak/Mt. Werner

Speaker 6 of 6
Charles H. Reynolds, USA
Short Talk: Trends in Ligand Efficiency: Where do They Come From?

Monday, March 31 | 9:20AM - 9:40AM
Coffee Break
Room: Foyer


Monday, March 31 | 11:00AM - 1:00PM
Poster Setup
Room: Sunshine


Monday, March 31 | 1:00PM - 10:00PM
Poster Viewing
Room: Sunshine


Monday, March 31 | 4:30PM - 5:00PM
Coffee Available
Room: Foyer


Monday, March 31 | 5:00PM - 7:00PM
New Computational Technologies in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 1 of 5
* Carlos Simmerling, State University of New York at Stony Brook, USA

Monday, March 31 | 5:00PM - 7:00PM
New Computational Technologies in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 2 of 5
Kenneth M. Merz, Jr., University of Florida, USA
Quantum Mechanics in Drug Discovery and Design

Monday, March 31 | 5:00PM - 7:00PM
New Computational Technologies in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 3 of 5
David E. Shaw, D. E. Shaw Research, USA
Toward Millisecond-Scale Molecular Dynamics Simulations of Proteins

Monday, March 31 | 5:00PM - 7:00PM
New Computational Technologies in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 4 of 5
Dipesh Risal, Accelrys, USA
Short Talk: Towards Increased Accuracy in Computational Drug Discovery Applications

Monday, March 31 | 5:00PM - 7:00PM
New Computational Technologies in Drug Discovery
Room: Storm Peak/Mt. Werner

Speaker 5 of 5
Heather A. Carlson, University of Michigan, Ann Arbor, USA
Short Talk: Fundamental Differences between High and Low Affinity Complexes of Enzymes and Non-Enzymes

Monday, March 31 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Sunshine


Monday, March 31 | 7:30PM - 10:00PM
Poster Session 2
Room: Sunshine


Tuesday, April 01 | 7:00AM - 8:00AM
Breakfast
Room: Sunshine/Rainbow/Twilight


Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 1 of 6
* Max Cummings, Janssen R&D, USA

Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 2 of 6
William J. Egan, Novartis Institutes for BioMedical Research, USA
The Challenges of Understanding ADME/Tox Properties from the Experimental and Computational Perspective

Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 3 of 6
Christopher D. Snow, California Institute of Technology, USA
Engineered Cytochrome P450 in Drug Discovery

Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 4 of 6
Andrew M. Davis, AstraZeneca R&D, UK
QSAR Modelling of ADME/Tox Endpoints

Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 5 of 6
Marcel J. de Groot, Pfizer Global Research & Development, UK
P450 Metabolism Predictions - Models & Examples

Tuesday, April 01 | 8:00AM - 11:00AM
Application of Computer-Aided Design in ADME/Tox
Room: Storm Peak/Mt. Werner

Speaker 6 of 6
Paul C. Hawkins, Openeye Scientific Software, USA
Short Talk: Validation using the RCSB: Good Idea or Bad Idea?

Tuesday, April 01 | 9:20AM - 9:40AM
Coffee Break
Room: Foyer


Tuesday, April 01 | 11:00AM - 1:00PM
Poster Setup
Room: Sunshine


Tuesday, April 01 | 1:00PM - 10:00PM
Poster Viewing
Room: Sunshine


Tuesday, April 01 | 4:30PM - 5:00PM
Coffee Available
Room: Foyer


Tuesday, April 01 | 5:00PM - 7:00PM
When there isn’t a Crystal Structure
Room: Storm Peak/Mt. Werner

Speaker 1 of 4
* Deborah A. Loughney, Bristol-Myers Squibb, USA

Tuesday, April 01 | 5:00PM - 7:00PM
When there isn’t a Crystal Structure
Room: Storm Peak/Mt. Werner

Speaker 2 of 4
Torsten Schwede, Biozentrum University of Basel & Swiss Institute of Bioinformatics, Switzerland
Protein Structure Homology Modeling

Tuesday, April 01 | 5:00PM - 7:00PM
When there isn’t a Crystal Structure
Room: Storm Peak/Mt. Werner

Speaker 3 of 4
Matthew P. Jacobson, University of California, San Francisco, USA
Improving the Robustness of Docking Against Homology Models

Tuesday, April 01 | 5:00PM - 7:00PM
When there isn’t a Crystal Structure
Room: Storm Peak/Mt. Werner

Speaker 4 of 4
Jacquelyn S. Fetrow, Wake Forest University, USA
Feature Analysis of Functional Sites in Proteins

Tuesday, April 01 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Sunshine


Tuesday, April 01 | 7:30PM - 10:00PM
Poster Session 3
Room: Sunshine


Wednesday, April 02 | 7:00AM - 8:00AM
Breakfast
Room: Sunshine/Rainbow/Twilight


Wednesday, April 02 | 8:00AM - 11:00AM
Successful Application of Modeling in Drug Design: Case Stud
ies

Room: Storm Peak/Mt. Werner

Speaker 1 of 5
* William J. Egan, Novartis Institutes for BioMedical Research, USA

Wednesday, April 02 | 8:00AM - 11:00AM
Successful Application of Modeling in Drug Design: Case Stud
ies

Room: Storm Peak/Mt. Werner

Speaker 2 of 5
Katharine Holloway, Merck Research Laboratories, USA
Modeling Aspartyl Proteases: From HIV Protease to beta-Secretase

Wednesday, April 02 | 8:00AM - 11:00AM
Successful Application of Modeling in Drug Design: Case Stud
ies

Room: Storm Peak/Mt. Werner

Speaker 3 of 5
Deborah A. Loughney, Bristol-Myers Squibb, USA
The Discovery and Optimization of Novel Guanidine Inhibitors of BACE-1: A Structural Perspective

Wednesday, April 02 | 8:00AM - 11:00AM
Successful Application of Modeling in Drug Design: Case Stud
ies

Room: Storm Peak/Mt. Werner

Speaker 4 of 5
Paul Charifson, Vertex Pharmaceuticals, Inc., USA
Discovery and Optimization of a Novel Class of Dual-Targeting Antibacterial Agents that Inhibit Both DNA Gyrase & Topoisomerase IV

Wednesday, April 02 | 8:00AM - 11:00AM
Successful Application of Modeling in Drug Design: Case Stud
ies

Room: Storm Peak/Mt. Werner

Speaker 5 of 5
Ben M. Dunn, University of Florida College of Medicine, USA
Design of Plasmepsin Inhibitors based on Combinatorial Substrate Analysis, Crystallography, and Molecular Modeling

Wednesday, April 02 | 9:20AM - 9:40AM
Coffee Break
Room: Foyer


Wednesday, April 02 | 4:30PM - 5:00PM
Coffee Available
Room: Foyer


Wednesday, April 02 | 5:00PM - 7:00PM
Diseases of the Third World
Room: Storm Peak/Mt. Werner

Speaker 1 of 4
Carlos Simmerling, State University of New York at Stony Brook, USA
Using Computer Simulations to Investigate Conformational Dynamics of HIV-1 Protease

Wednesday, April 02 | 5:00PM - 7:00PM
Diseases of the Third World
Room: Storm Peak/Mt. Werner

Speaker 2 of 4
Robert K. Campbell, Marine Biological Laboratory, USA
Computer Aided Repositioning of Drug Discovery to Target Parasitic Diseases

Wednesday, April 02 | 5:00PM - 7:00PM
Diseases of the Third World
Room: Storm Peak/Mt. Werner

Speaker 3 of 4
Peter C. Preusch, National Institute of General Medical Sciences, USA
Short Talk: NIGMS Supported Drug Docking and Screening Data Resource

Wednesday, April 02 | 5:00PM - 7:00PM
Diseases of the Third World
Room: Storm Peak/Mt. Werner

Speaker 4 of 4
* Dagmar Ringe, Brandeis University, USA
Hot Spots on Protein Surfaces

Wednesday, April 02 | 7:00PM - 8:00PM
Social Hour with Lite Bites
Room: Sunshine


Wednesday, April 02 | 8:00PM - 11:00PM
Entertainment
Room: Sunshine


Wednesday, April 02 | 8:00PM - 11:00PM
Cash Bar
Room: Sunshine


Thursday, April 03 | 10:21AM - 10:21AM
Departure


*Session Chair
†Invited, not yet responded.