Sheraton Steamboat Resort Floorplan

Registered Attendees


Registered attendees (and speakers, organizers, etc.) will have access to the following items from their Account page:

  • Abstracts from speakers and poster sessions, including the joint meeting abstracts, available 30 days prior to the meeting (You can edit your own abstract from My Account page as well)

    NOTE: Abstract authors/submitters may choose to not have their abstract available online and in the secure mobile app until a week before the meeting.

  • Full participant list, including joint meeting participants
  • Printable Invoices and Invitation Letters
  • Scholarship Information
  • Lodging Information

Login to My Account page

This meeting took place in 2008



For a complete list of the meetings for the upcoming/current season, see our meeting list, or search for a meeting.

Computer-Aided Drug Design (D1)


Organizer(s) Kenneth M. Merz, Jr., Charles H. Reynolds and Dagmar Ringe
March 29—April 3, 2008
Sheraton Steamboat Resort • Steamboat Springs, Colorado USA
Abstract Deadline: Nov 29, 2007
Late Abstract Deadline: Dec 31, 2007
Scholarship Deadline: Nov 29, 2007
Early Registration Deadline: Jan 29, 2008

Supported by the Director's Fund

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.

View Scholarships/Awards
No registration fees are used to fund entertainment or alcohol at this conference

Conference Program    Print  |   View meeting in 12 hr (am/pm) time


SATURDAY, MARCH 29

15:00—19:30
Registration

Foyer
18:30—19:30
Refreshments

Foyer
19:30—20:30
Keynote Address
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Kenneth M. Merz, Jr., University of Florida, USA

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


SUNDAY, MARCH 30

07:00—08:00
Breakfast

Sunshine/Rainbow/Twilight
08:00—11:00
Simulations in Drug Discovery
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Charles H. Reynolds, , USA

William L. Jorgensen, Yale University, USA
FEP-Guided Lead Optimization

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

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

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

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

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

09:20—09:40
Coffee Break

Foyer
11:00—13:00
Poster Setup

Sunshine
13:00—22:00
Poster Viewing

Sunshine
16:30—17:00
Coffee Available

Foyer
17:00—19:00
Structure-Based Drug Design
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* William L. Jorgensen, Yale University, USA

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

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

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

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

19:00—20:00
Social Hour with Lite Bites

Sunshine
19:30—22:00
Poster Session 1

Sunshine

MONDAY, MARCH 31

07:00—08:00
Breakfast

Sunshine/Rainbow/Twilight
08:00—11:00
Ligand-Based Drug Design
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Marti S. Head, GlaxoSmithKline, USA

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

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

Diane Joseph-McCarthy, AstraZeneca, R+D Boston, USA
Pharmacophores for Drug Discovery

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

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

09:20—09:40
Coffee Break

Foyer
11:00—13:00
Poster Setup

Sunshine
13:00—22:00
Poster Viewing

Sunshine
16:30—17:00
Coffee Available

Foyer
17:00—19:00
New Computational Technologies in Drug Discovery
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Carlos Simmerling, State University of New York at Stony Brook, USA

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

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

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

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

19:00—20:00
Social Hour with Lite Bites

Sunshine
19:30—22:00
Poster Session 2

Sunshine

TUESDAY, APRIL 1

07:00—08:00
Breakfast

Sunshine/Rainbow/Twilight
08:00—11:00
Application of Computer-Aided Design in ADME/Tox
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Max Cummings, Janssen R&D, USA

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

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

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

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

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

09:20—09:40
Coffee Break

Foyer
11:00—13:00
Poster Setup

Sunshine
13:00—22:00
Poster Viewing

Sunshine
16:30—17:00
Coffee Available

Foyer
17:00—19:00
When there isn’t a Crystal Structure
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* Deborah A. Loughney, Bristol-Myers Squibb, USA

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

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

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

19:00—20:00
Social Hour with Lite Bites

Sunshine
19:30—22:00
Poster Session 3

Sunshine

WEDNESDAY, APRIL 2

07:00—08:00
Breakfast

Sunshine/Rainbow/Twilight
08:00—11:00
Successful Application of Modeling in Drug Design: Case Studies
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
* William J. Egan, Novartis Institutes for BioMedical Research, USA

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

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

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

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

09:20—09:40
Coffee Break

Foyer
16:30—17:00
Coffee Available

Foyer
17:00—19:00
Diseases of the Third World
Meeting has ended...abstracts no longer viewable online.

Storm Peak/Mt. Werner
Carlos Simmerling, State University of New York at Stony Brook, USA
Using Computer Simulations to Investigate Conformational Dynamics of HIV-1 Protease

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

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

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

19:00—20:00
Social Hour with Lite Bites

Sunshine
20:00—23:00
Entertainment

Sunshine

THURSDAY, APRIL 3

 
Departure


*Session Chair †Invited, not yet responded.



We gratefully acknowledge support for this conference from:


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 generous grant for this conference provided by:


National Institutes of Health

Grant No. 1R13AI077169-01




We gratefully acknowledge additional support for this conference from:

Chemical Computing Group, Inc. Journal of Chemical Information & Modeling
Merck & 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 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


If your organization is interested in joining these entities in support of Keystone Symposia, please contact: Sarah Lavicka, Director of Development, Email: sarahl@keystonesymposia.org,
Phone:+1 970-262-2690

Click here for more information on Industry Support and Recognition Opportunities.

If you are interested in becoming an advertising/marketing in-kind partner, please contact:
Yvonne Psaila, Director, Marketing and Communications, Email: yvonnep@keystonesymposia.org,
Phone:+1 970-262-2676