Drug Design

IMA-MSI Rational Drug Design Workshop

Workshop on Rational Drug Design
April 7 - April 11, 1997

jointly sponsored by

University of Minnesota
Institute for Mathematics and its Applications and
Supercomputing Institute
Speakers

Drug research and discovery are of critical importance in human health care and are becoming increasingly expensive, while the need for new drugs is also increasing. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science -- the biological events and molecular interactions that define a target for therapeutic intervention -- but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This workshop brought together top researchers in computer-aided drug discovery, computational chemistry, mathematics, and computer science to present state-of-the-art research in both the science and the underlying mathematics, and to identify new problems for possible collaborations. General subject areas of the workshop included receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity, conformational analysis, and structural diversity; molecular dynamics simulations and protein folding simulations; plus related issues such as drug delivery modelling and scientific visualization. The workshop focused on the mathematical procedures and algorithms upon which the scientific applications are based. These include graph theory and topology, non-linear multidimensional optimization, the processing and representation of information obtained from simulation studies, global optimization and search strategies, plus performance enhancement through parallel computing architectures. In addition to the oral presentations, the workshop included two panel discussions, one examining the most important current problems in drug design that may be computationally tractable, and the second on emerging areas of study in which improvements in scientific knowledge over the next few years may enable the fruitful application of computational methods. The overall goal of this workshop was to bring together scientists and mathematicians to examine the current state of this very broad and interdisciplinary field of research, and to identify the areas where cross-fertilization of ideas and collaborative research might most effectively advance the field. For further information about this workshop, please contact: Jane Zirbes, Symposium Administrator
Supercomputing Institute
University of Minnesota
1200 Washington Ave S
Minneapolis, Minnesota 55415
Tel: (612) 625-0012
E-mail: zirbes@msi.umn.edu The University of Minnesota is an equal opportunity educator and employer. URL: http://www.msi.umn.edu/general/Symposia/Drug_design.html The Supercomputing Institute does not collect personal information on visitors to our website. For the University of Minnesota policy, see www.privacy.umn.edu.

webmaster@msi.umn.edu
Last modified: February 12, 1998 at 8:30 am

 

 

Workshop on Rational Drug Design - Speakers


Speakers:

Jeff Blaney, Chiron Corporation
Regine Bohacek, Ariad Pharmaceuticals
Christopher Cramer, University of Minnesota
Gordon Crippen, University of Michigan
Thomas A. (Tom) Darden, National Institute of Environmental Health Science
Ken Dill, University of California at San Francisco
Hirofumi Doi, Fujitsu Labs Ltd.
Ralph Hirschmann, University of Pennsylvania
Brian T. Luke, National Cancer Institute-Frederick Cancer Research and Development Center
Garland Marshall, Washington University
Colin McMartin, Ciba-Geigy Corporation
Mike Pique, The Scripps Research Institute
W. Graham Richards, Oxford University
David Rogers, Molecular Simulations Inc.
Jason Rush, University of Washington
Dennis Sprous, Wesleyan University
Markus Wagener, SmithKline Beecham
Peter Willett, University of Sheffield

Session chairs:

Jeff Blaney, Chiron Corporation
Rich Dammkoehler, Washington University
Tim Havel, Harvard Medical School
Tony Hopfinger, University of Illinois at Chicago
Jeffrey Howe, Upjohn & Pharmacia
Simon Kearsley, Merck Research
Donald G. Truhlar, University of Minnesota

Panel discussions:

"What are the most important problems in drug design that may be computationally tractable?"

Chairs: Jeff Howe, Upjohn & Pharmacia
Tony Hopfinger, University of Illinois
Panelists: Dave Doherty, Minnesota Supercomputer Center, Inc.
Bill Dunn, University of Illinois at Chicago
W. Graham Richards, Oxford University
Doug Rohrer, Pharmacia & Upjohn

"What are the new problems that should be addressed in the next ten years?"

Chair: Jeff Blaney, Chiron Corporation
Panelists: Gordon Crippen, University of Michigan
Simon Kearsley, Merck
Garland Marshall, Washington University
Phil Portoghese, University of Minnesota

The Supercomputing Institute does not collect personal information on visitors to our website. For the University of Minnesota policy, see www.privacy.umn.edu.

webmaster@msi.umn.edu
Last modified: April 10, 1997 10:52 AM