IMA Workshop

Mathematical and Computational Issues in Drug Design

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

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