From ggv20 -8 at 8- cas.org Wed Feb 3 10:23:29 1993 Date: Wed, 3 Feb 93 15:23:29 EST From: ggv20 (+ at +) cas.org (Gerald Vander Stouw) Message-Id: <9302031523.AA5952 -x- at -x- cas.org> Subject: Third International Conference on Chemical Structures To: chemistry %! at !% ccl.net I have posted this previously, but since there was an inquiry posted earlier today I will take the liberty of doing so again. THIRD INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES June 6-10, 1993 Leeuwenhorst Congress Center Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association American Chemical Society Division of Chemical Information Chemistry-Information-Computer Division of Gesellschaft Deutscher Chemiker Royal Netherlands Chemical Society Royal Society of Chemistry - Chemical Information Group PROVISIONAL PROGRAM AND REGISTRATION FORM The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program The conference opens on Sunday evening, June 6, and continues until noon on Thursday, June 10. The official conference language is English. The main technical program consists of papers including those listed below. Included are a poster session, ample time for informal discussions, and an exhibition featuring both commercially available software and services and also software from research projects. Location and Accommodations The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodations include single and twin-bedded rooms, each with its own shower and toilet. Most rooms have telephones, and some have a bath as well as a shower. Organizing Committee Dr. Gerald Vander Stouw, Chairman Chemical Abstracts Service, USA Dr. John Barnard BCI Ltd. United Kingdom Dr. Charles Citroen CID-TNO, The Netherlands Dr. Richard Love American Chemical Society, USA Dr. Reiner Luckenbach Beilstein Institute, Germany Mr. Malcolm Otter Scientific Information Services, United Kingdom Dr. Peter Rhodes RSC Chemical Information Group, United Kingdom Provisional Program The keynote address will be delivered by Prof. Dr. Ivar Ugi, Technical University of Muenchen. The following is a list of papers that will be presented. Additional papers may be selected by the Technical Program Committee. There will also be a number of posters presented in poster sessions. Session 1: Chemical Structure Representation and Search Thomas Forster, Chemical Concepts, "Integrated Constitution, Configuration and Conformation-Sensitive Linkage of Heterogeneous Databases of Organic Compounds in a Relational Architecture" George D. Purvis III, CAChe Scientific, "An Object-Oriented Model for Molecular Structure Information" Martin G. Hicks, Beilstein Institute, "Beilstein Current Facts in Chemistry: A Chemical Information Resource - Not Just More Data" James J. Nourse, Molecular Design Ltd., "Removal of Arbitrary Limits on Chemical Structure Databases" John D. Holliday, University of Sheffield, "An Evaluation of the Screening Stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents" G. M. Maggiora, Upjohn Co., "An Augmented Ribbon Model of Protein Structure" Peter Willett et al., University of Sheffield, "Searching for Patterns of Secondary Structures and Patterns of Residues in the Protein Data Bank Using Subgraph and Maximal Common Subgraph Isomorphism" Session 2: Chemical Reaction Handling Guenter Grethe, Molecular Design Ltd., "Past, Present, and Future of Reaction Indexing" R. Herges, University of Erlangen, "The Discovery of a Novel Class of Reactions Using Reaction Data Bases" Z. S. Hippe, Tech. University Rzeszow (Poland), "Representation and Searching of Chemical Reactions, Prediction of Chemical Reaction Products" A. P. Johnson, University of Leeds, "Automatic Extraction of Chemical Information from the Literature" C. Jochum, Beilstein Institute, "The Beilstein Chemical Information System is not a Reaction Database, or is it?" Rainer Moll, CASAF GmbH, "Context Description in Synthesis Planning" Johann Gasteiger, Institute of Organic Chemistry (Garching, Germany) "Automatic Hierarchical Classification of Chemical Reactions" Session 3: Processing of Chemical Structure Information C. Marshall, University of Leeds, "Grouping Chemical Structures by Common Core" William Fisanick, Chemical Abstracts Service, "Similarity Searching on CAS Registry Substances" David W. Elrod, Upjohn Co., "Computational Neural Networks as Model Free Mapping Devices for QSAR and QSPR" Ernest Robb, Stevens Institute of Technology, "Infrared Spectrum Simulation Using a Neural Network" Bjorn Hansen, Environment Institute (Ispra, Italy), "Correlation Analysis on a Clustering of the EINECS Inventory" Howard Lentzner, Lawrence Livermore National Laboratory, "A Systematic Method for Using Structural and Numeric Databases to Choose Compounds of Potentially High Nonlinear Optical Susceptibility" Philip N. Judson, University of Leeds, "Rule Induction for Expert Systems Predicting Biological Activity" Session 4: 3-D Chemical Structure Handling Tom Moock, Molecular Design Ltd., "Conformational Searching in ISIS 3D Databases" Peter Willett et al., University of Sheffield, "Substructure Searching Algorithms for Searching Databases of Conformationally Flexible Structures" Tad Hurst, Tripos Associates, "Flexible 3-D Searching: The Directed Tweak Technique" V. J. van Geerestein, Organon International, "3-D Shape Similarity Ranking in Combination with Conformationally Flexible Pharmacophore Searching" Mark G. Bures, Abbott Laboratories, "New Molecular Modeling Tools Using Three-Dimensional Chemical Substructures" Valerie A. Gillet, University of Leeds, "A Program for de novo Structure Generation" Registration Name (Dr/Mr/Mrs/Miss/Ms) _______________________________ Organization _________________________________________ Address _______________________________________________ _______________________________________________ _______________________________________________ Telephone ______________________________________________ Job Title ______________________________________________ Conference Fee (including meals, proceedings, issue of JCICS, excursion, conference dinner, registration), Dfl. 950 ______ Room Fees Standard single room with shower (some have telephones), Dfl. 300 ______ Larger single room with bath and telephone, Dfl. 450 ______ Companion Fees (includes breakfasts, dinners, excursion, conference dinner, and room surcharge for double occupancy) Name of companion ____________________________ Standard room, Dfl. 650 ______ Larger room, Dfl. 750 ______ Total Conference Fee ______ Discount for registering by 1 March, Dfl. 100 ______ Total ______ You will be invoiced for the amount due unless you fill in the credit card detail below. American Express ___ Master Card ____ Name as it appears on credit card _____________________________________ Card number ________________________ Expiration date ___________ Signature __________________________ Date ___________________ Extra nights accommodation are available on request. Registration forms should be sent to: Charles L. Citroen CID-TNO P. O. Box 6043 2600 JA Delft The Netherlands FAX number for registrations: Dr. Charles Citroen at 31 15 560825