Subject: International MGMS molecular design meeting-Australia

From: "Dr. Dave Winkler" <[email-masked]>
Date: Wed, 14 Sep 94 16:20:15 EST

JOINT MGMS AND RACI MOLECULAR DESIGN MEETING 1995

   The 14th Annual Conference of the Molecular Graphics and Modelling Society

           "M O L E C U L A R   D E S I G N   D O W N    U N D E R"      

in conjunction with the Medicinal and Agricultural Chemistry Division of the 
                 Royal Australian Chemical Institute (RACI)

                         27 August - 1 September 1995
 
                     Daydream Island, Great Barrier Reef, 
                             Queensland Australia.

                    FIRST ANNOUNCEMENT AND CALL FOR PAPERS

                         Proposed Scientific Program
                         ---------------------------

Technology 1:  Chemical Similarity and Biological Diversity

Molecular design concentrates on chemical similarity while discovery of new 
bioactive entities focuses on biological diversity.  How do we measure 
similarity?  How do we design diversity?  How do we handle these issues at the 
macromolecular level?

Technology 2:  Molecular Dynamics - Deciphering the Data

Molecular dynamics similations generate an abundance of data, particularly when 
used as a conformational search tool.  How do we analyse the output to reduce 
the data to a manageable amount?  How do we know when we have adequately 
searched conformational space?  How should we interpret MD data?

Technology 3:  Neural Nets and Fuzzy Sets

Neural nets, fuzzy sets, rough sets and genetic algorithms are novel numerical 
techniques that have important applications in molecular design.  What can we do 
with these methods and how do we develop them to assist in the design of 
biologically active molecules?  What are the pitfalls, how valid are the results 
and how do they compare with the more traditional methods?  How do they relate 
to molecular graphics and modelling?

Technology 4:  Virtual Reality and de novo Design - Convergent or Divergent 
Technologies

Virtual reality offers the prospect of flying a drug molecule into a receptor, 
receiving subjective feedback, and objective thermodynamic data as we go.  De 
novo design promises the ability to feed three dimensional receptor information 
into a computer, and get the prefect drug structure in return.  Will either 
method live up to our expectations?  What is the right combination?

Target Area 1:  Harnessing the Potential of Natural Products.

Toxins from terrestrial and marine organisms are the most biologically active 
chemicals known.  What are the structure-function relationships of toxins from 
snakes, spiders, scorpions, shells etc?  How can we harness the therapeutic 
potential of these molecules using molecular design?

Target Area 2:  Macromolecular Assemblies:  the Supermodels of Molecular Design.

Many biological systems (replication complexes, protein folding factors) 
function as huge protein assemblies while other systems (immune proteins, 
G-protein coupled receptors) rely on proteins that are capable of forming 
specific, tight interactions with a variety of other macromolecules.  Can we 
successfully model these multiple interactions with currently available methods?

Target Area 3:  The Future of Peptidomimetics

Mimicking peptides is a favourite chemical ploy for designing stable, active 
biomolecules using protein or peptide starting points.  What are the results so 
far?  What are the best molecular modelling methods for producing useful 
peptidomimetics?

Target Area 4:  Glycoproteins and Glycobiology - New Wave Pharmaceuticals.

Carbohydrates serve as recognition sites for viruses, bacteria, lectins, 
hormones and antibodies, yet they have long been neglected as drug targets.  
Recent advances in glycotechnology have changed all this.  Can currently 
available molecular modelling methods cope with sugars?

CONFERENCE SECRETARIAT (REGISTRATION INFORMATION ETC):
             
                    ORGANIZERS AUSTRALIA
                        PO BOX 1237
                      MILTON QLD 4064
                         AUSTRALIA

                   PHONE +61-7-369 7866
                   FAX   +61-7-367 1471

Further information can also be obtained from:

Ruth Drinkwater, University of Queensland, ([email-masked]) or
Prof Peter Andrews, Chairman ([email-masked])

__________________________________________________________________________

   Dr. David A. Winkler                        Voice: 61-3-542-2244      
   Principal Research Scientist                Fax:   61-3-543-8160      
   CSIRO Division of Chemicals and Polymers
   Private Bag 10       
   Clayton, Australia.

   "Life is what happens to you while you're making other plans"