Subject: Symposium on Mathematical and Computational Aspects of Molecular Design at Pacifichem 2000 Dec 14-19 2000 in Honolulu

From: "Dr. Dave Winkler" <[email-masked]>
Date: Mon, 18 Sep 2000 09:32:19 +1100

Pacifichem is on in December.  Further details can be found at
http://www.acs.org/meetings/pacific2000/  The conference will contain over
8600 research presentations by individuals from more than 50 countries!

SYMPOSIUM 140  Co-organizers: Gerry Maggiora, Glen Kellogg, Toshimasa
Takahashi, David Winkler

7.00-10.30pm
Friday	Session 1  Similarity, Diversity and Libraries (7 x 30 minutes)
------------------------------------------------------------------------

Pearlman  	Evolving Roles for Combichem and Diversity Software
Maggiora  	An Information-Theoretic Approach to Cell-Based mappings in
		Chemistry Spaces
Agrafiotis  	Multidimensional Scaling of Massive Similarity Tables
Gussio      	Use of Pharmacophore Analysis in Mining Biological Data at the
		National Cancer Institute
Gottfries  	ChemGPS: A Chemical Space Navigation Tool
Shi        	R-group Feature Vector Representation and its Application
in the
		Rapid Lead Optimization of Glucagon Antagonists
Fujita     	Characteristic-monomial method for enumeration of isomers.
		Comparison with unit-subduced-cycle-index methods

9.00-12.30
Saturday	Session 2  Novel QSAR Paradigms  (7 x 30 minutes)
-----------------------------------------------------------------

Crippen   	A Simple, Continuous Chirality Measure
Labute    	A Widely-Applicable Set of Molecular Descriptors
Chuman    	A Novel Three-dimensional QSAR Procedure: Voronoi Fields
Winkler   	Robust QSAR using Automatic Relevance Determination and
Bayesian
		Neural Nets
Burden    	SAR using Gaussian Processes
Okada     	SAR Discovery using the Cascade Model
Mezey    	Quantum Holography as a Computational Tool for Molecular
Design

2.00-5.30pm
Saturday	Session 3  Modelling Molecular interactions  (7 x 30 minutes)
-----------------------------------------------------------------------------
Nicholls  	Rapid Structure Generation, Shape Classification, Docking, and
		Scoring
Takahashi 	Representation of Hydrophobic  Profile  of Chemical Compounds
		Based on The TFS Method
Kellogg 	Empirical Free Energy Scoring of Biological Interactions.
		Understanding the Effects of Site-Directed Mutations on
		Protein-Protein Associations
Nakazawa  	Alpha Helix Folding in Isolated S-Peptide of RNase A by Monte
		carlo Simulated Annealing
Karuso  	Design and Synthesis of Novel Peptidyl Prolyl Isomerase (PPI)
		Inhibitors
Vercauteren 	Molecular Docking Using a GA Approach Based on Graphs of
		Critical Points of Electron Density
Meurice 	Simultaneous Superimposition of Several Rigid and Flexible
		Benzodiazepine-Like Ligands Using a Specific GA Strategy

Total talks	21 x 30 minutes

Speaker origin:  USA, Canada, Japan, Australia, Europe, South America

 POSTERS Sunday evening
------------------------

1. Shimazaki  The Relationships Betwen Structural/Electronic Properties And
Odour Activities Of Pyrazine Derivatives
2. Güner  Recent Developments in Pharmacophore Perception in Drug Design
3. Martin  OSPPREYS:  an Oriented Substituent Pharmacophore PRopErtY Space
4. Svensson  Combinatorial Library Design:  An Integrated Approach Based on
Interactive Visualization, Property and Structure-based Selection of
Reagents and Products.
5. Kato  An Approach to Automated Identification of Three-Dimensional
Protein Motifs
6. Pogliani  Modelling with Molecular Pseudo-Connectivity Descriptors
7. Embrechts  GA Approaches for Successful QSAR Modelling
8. Wheelock  3D QSAR Analysis of Inhibition of Murine Soluble Epoxide
Hydrolase (MsEH) by Benzoylureas, aryl ethers and their Analogues
9. Yasri  Towards and Optimal Procedure for Variable Selection and QSAR
Model Building
10. Bradley  Informative Library Design as an Efficient Tool for Lead
Generation and Optimization. Method and Applications
11. Vargyas  Finding Guarenteed Global Energy Minimas for Conformationally
Flexible Molecules
12. Galvao  Electronic Indices Methodology (EIM) Applied to the Study of
Taxol and Derivatives
13. Galvao  New Methodology to Classify Active and Inactive Organic
Molecules using Quantum Mechanical Descriptors
14. Barone  On the Electronic Structure of Antitumour Drugs Ellipticines
15. Wang  Harness the Power of Computers in Drug Design for Lead Discovery
and Optimization
16. Wang  Computational Approaches for Structure-Based Rational design of
HIV-1 Protease Inhibitors: 2-D and 3-D Molecular Modelling
17. Griffith  New Computer-Aided Drug Design Methodologies
18. Trinajstic CROMRsel-s:  Efficient Algorithms for the Selection of Most
Important Variables in QSAR/QSPR Modelling

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