From chemistry-request(+ at +)server.ccl.net Sun Sep 17 18:32:45 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA12435 for ; Sun, 17 Sep 2000 18:32:45 -0400 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id SAA03021 for ; Sun, 17 Sep 2000 18:32:39 -0400 (EDT) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au [138.194.46.107]) by mercury.chem.csiro.au (8.9.3/8.9.3) with ESMTP id JAA01353; Mon, 18 Sep 2000 09:32:22 +1100 (EST) X-Sender: win097 $#at#$ clex1.vic.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 18 Sep 2000 09:32:19 +1100 To: CHMINF-L: at :LISTSERV.INDIANA.EDU, chemistry: at :ccl.net From: "Dr. Dave Winkler" Subject: Symposium on Mathematical and Computational Aspects of Molecular Design at Pacifichem 2000 Dec 14-19 2000 in Honolulu Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id SAA12436 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: dave.winkler #at# molsci.csiro.au 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