April 7 - 11, 1997
Workshop Schedule
All talks are in Lecture Hall EE/CS 3-180 unless otherwise noted.
SCHEDULE for MONDAY, APRIL 7
8:15 am Coffee Reception Room EE/CS 3-176
Morning - Session Chair: Donald G. Truhlar, University of Minnesota
9:00am Garland Marshall, Prediction of Affinities of
Washington University Molecular Complexes: A Hybrid Approach
10:00 am Break Reception Room EE/CS 3-176
10:30 am Peter Willett, Matching Chemical and Biological
University of Sheffield Structures Using Graph-Theoretical
Techniques
11:30 am Lunch
Afternoon - Session Chair: Jeffrey Howe, Pharmacia & Upjohn
1:15 pm W. Graham Richards, Molecular Similarity
Oxford University
2:15 pm Break Reception Room EE/CS 3-176
2:30 pm Panel Discussion,
Chaired by Jeff Howe and
Tony Hopfinger
Panelists:
What are the most important
Dave Doherty, MSI problems in drug design that may
Bill Dunn, Univ. of
Ill., Chicago be computationally tractable?
W. Graham Richards,
Oxford Univ.
Doug Rohrer,
Pharmacia/Upjohn
4:00 pm IMA Tea Vincent Hall 502 (IMA Lounge)
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SCHEDULE for TUESDAY, APRIL 8
8:45 am Coffee Reception Room EE/CS 3-176
Morning - Session Chair: Rich Dammkoehler, Washington University
9:00 am Christopher Cramer, Solvation Effects and Their Impact on Drug Design
University of Minnesota
10:15 am Break Reception Room EE/CS 3-176
10:45 am Jeff Blaney, Combinatorial Chemistry andM
Chiron Molecular Diversity
11:45 am Lunch
Afternoon - Session Chair: Jeff Blaney, Chiron Corporation
2:00 pm Colin McMartin, Interactive Molecular Design using
Thistlesoft Binding Sites and Pharmacophores
with Reference to the Potency
Prediction Problem
3:00 pm Break Reception Room EE/CS 3-176
3:30 pm Regine Bohacek, Application of the GrowMol
Ariad Pharmaceuticals Computer Program to the Aspartic
Acid Pepsin: Results of the Design
and Synthesis of a Novel Inhibitor
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SCHEDULE for WEDNESDAY, APRIL 9
8:45 am Coffee Reception Room EE/CS 3-176
Morning - Session Chair: Tim Havel, Harvard Medical School
Ken Dill, Two Problems in Drug Design:
9:15am University of California Additivity Principles and
at San Francisco Conformational Search Strategies
10:15 am Break Reception Room EE/CS 3-176
10:45 am Dennis Sprous, Molecular Dynamics Information Extraction
Wesleyan University
11:45 am Lunch
Afternoon - Session Chair: Tony Hopfinger, University of Illinois at
Chicago
Thomas A. Darden,
2:00 pm National Inst. of Molecular Dynamics Simulations Using
Environmental Health Fast Ewald Summation
Science
3:00 pm Break Reception Room EE/CS 3-176
3:30 pm Panel Discussion,
Chaired by Jeff Blaney
Panelists:
Gordon Crippen, Univ. of What are the new problems that
Michigan should be addressed in the next
Simon Kearsley, Merck ten years?
Garland Marshall,
Washington Univ
Phil Portoghese, Univ.
of Minnesota
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SCHEDULE for THURSDAY, APRIL 10
8:45 am Coffee Reception Room EE/CS 3-176
Morning - Session Chair: Simon Kearsley, Merck Research
9:15 am Markus Wagener, Applications of Neural Networks in
SmithKline Beecham Drug Design
10:15 am Break Reception Room EE/CS 3-176
David Rogers,
10:45 am Molecular Simulations To Be Announced
Inc.
11:45 am Lunch
Afternoon - Session Chair: Jeffrey Howe, Pharmacia & Upjohn
2:00 pm Brian T. Luke, Applications of Distributed
National Cancer Computing to Molecular Modeling
Institute/ and Drug Discovery
Frederick Cancer
Research Ctr.
3:00 pm Break Reception Room EE/CS 3-176
3:30 pm Jason Rush, Cell-based methods for sampling
University of Washington high-dimensional spaces
6:00 pm Reception Radisson Hotel Alumni Room, 2nd
Floor
7:00 pm Banquet Radisson Hotel Alumni Room, 2nd
Floor
Ralph Hirschmann,
After Dinner Univerity of Rational Drug Design and All That.
Pennsylvania An Evolutionary Process
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SCHEDULE for FRIDAY, APRIL 11
8:30 am Coffee Reception Room EE/CS 3-176
Morning - Session Chair: Tony Hopfinger, University of Illinois at
Chicago
9:00 am Gordon Crippen, Deducing Objective Site Models by,
University of Michigan Mixed Integer Programming
10:00 am Hirofumi Doi, Finding New Function Sites of
Fujitsu Labs Ltd. Proteins Based on Frequency
Analysis of Oligopeptides in the
Genome Data
10:30 am Break Reception Room EE/CS 3-176
Michael Pique,
11:00 am The Scripps Research Visualization and the Internet
Institute