Subject: Pacifichem 2000 - Symposium on Mathematical and Computational Aspects of Drug Design

From: "Dr. Dave Winkler" <[email-masked]>
Date: Fri, 25 Feb 2000 15:14:06 +1100

Please excuse cross posting.

CALL FOR PAPERS -
MATHEMATICAL AND COMPUTATIONAL ASPECTS OF DRUG DESIGN

The 2000 International Chemical Congress of Pacific Basin Societies will
take place in Honolulu, Hawaii, from December 14 - 19, 2000.  The congress
is co-sponsored by the American Chemical Society , the Chemical Society of
Japan, the Canadian Society for Chemistry, the New Zealand Institute of
Chemistry and the Royal Australian Chemical Institute.  Chemical Societies
in the countries that border the Pacific Ocean will be Official
Participating Organizations.  Overall, 6,000 reports on current research and
development will be presented in 179 symposia and in oral and poster general
sessions in 10 topical areas.  At Pacifichem 95 there were around 12,000
participants.

You are invited to submit an abstract for a paper or poster to be
considered for presentation at symposium #140 "Mathematical and Computational
Aspects of Molecular Design", co-organized  by Dr. Gerry Maggiora,
Pharmacia Upjohn (USA), Dr. Glen Kellogg, Virginia Commonwealth
University (USA), Prof. Yoshimasa Takahashi, Toyohashi University of
Technology (Japan), Prof. Huang Hsing Hua, National University of
Singapore, and Dr. David Winkler, CSIRO Division of Molecular Science
(Australia).

The symposium will feature papers from:  Paul Mezey; Paul Labute;
Anthony Nicholls; Gordon Crippen; Frank Burden; Shinsaku Fujita;
Hiroshi Chuman and several other prominent scientists in the field of
computational drug design yet to be confirmed.  These will be updated
shortly.

Abstracts of approximately 150 words must be submitted to the Congress
Secretariat at ACS by April 3, 2000, for paper versions, or April 14
electronically.  The congress abstract form is available for electronic
retrieval and submission from the Pacifichem 2000 web site at

		http://www.acs.org/meetings/pacific2000

Paper forms can be obtained by contacting the Congress Secretariat at

			Pacifichem Congress Secretariat 
			American Chemical Society
			1155-16th S., N.W.
			Washington, DC 20036, USA
			e-mail: [email-masked]

 To encourage attendance at the congress by young chemistry professionals
 from developing countries that border the Pacific Ocean, the sponsoring
 societies of Pacifichem 2000 are making available up to 40 grants of $1,000
 (U.S.) plus complimentary registration to assist with travel and attendance
 costs.  Details about the scholarship are to be found on the congress web
 site. 

	MATHEMATICAL AND COMPUTATIONAL ASPECTS OF DRUG DESIGN

In the past few years there have been exciting, new mathematical and
computational developments of major significance to the rational design
of drugs and other bioactive agents.  This symposium aims to discuss
these developments and their application to bioactive design.
<bold>Neural networks</bold> are finding increasing use in mapping
molecular structure to biological activity, for pattern recognition,
modelling of loop regions in proteins, chemical reaction prediction,
non-linear mapping and classification, and database mining.

<bold>Genetic algorithms</bold> are being applied to docking of
molecules into active sites, variable selection in QSAR, and the
exploration of potential energy surfaces.  Fuzzy sets are finding
applications in dealing with imprecise biological data.

<bold>Simulation of combinatorial discovery</bold> is of great
interest.  The 'universe' of chemical compounds that it is possible to
synthesize by combinatorial methods (10^60 - 10^400) is so vast that
only a minute fraction could conceivably be generated.  This
recognition is driving the quest for methods of simulation of
combinatorial synthesis and high throughput screening '<italic>in
silico</italic>'.  Coupled with this has been discoveries on efficient
methods of searching large databases for lead structures.

<bold>New molecular representations</bold> have emerged recently.  3D
field descriptors, molecular holograms, eigenvalue descriptors,
molecular multipole moments, chemical graph theory, and several other
developments have significantly improved the mathematical description
of molecules for use in SAR studies and rational design.

<bold>Molecular similarity and diversity</bold> measures are becoming
of major importance to the generation of optimum combinatorial
libraries.

<bold>Computational chemistry</bold> has made major inroads into the
problems of protein folding prediction, homology modelling, simulation
of solvation effects, charge transfer within biological systems,
diffusion of drugs through membranes, and ligand docking and scoring
algorithms

If you have any questions please contact any of the organizers at the
email addresses shown below:

Dr. David A. Winkler		[email-masked]
Dr. Gerry M. Maggiora		[email-masked]
Prof. Yoshimasa Takahashi	[email-masked]
Dr. Glen Kellogg		[email-masked]
Prof. Huang Hsing Hua		[email-masked]

Cheers,

Dave

Dr. David A. Winkler                    Email:
[email-masked]   
Senior Principal Research Scientist     Voice: 61-3-9545-2477      
CSIRO Molecular Science			Fax:   61-3-9545-2446
Private Bag 10,Clayton South MDC 3169   http://www.csiro.au
Australia 	        		http://www.molsci.csiro.au