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Sunday, June 6
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9:00-17:00
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Registration
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17:00
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Opening Session - Keynote Address: The Use of Mathematically and Formally Logical Computer Programs in Chemistry and their Application to Reactions, Prof. Dr. Ivar Ugi, Technical University of Munich
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18:30
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Rijsttafel Dinner, courtesy of Springer-Verlag
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20:00-22:00
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Exhibits Open
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Monday, June 7
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Session 1: Chemical Structure Representation and Search
Gerald G. Vander Stouw, Presiding
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8:45
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Opening Remarks
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8:50
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Integrated Constitution, Configuration and Conformation-Sensitive Linkage of Heterogeneous Databases of Organic Compounds in a Relational Architecture, Thomas Forster, Chemical Concepts
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9:29
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An Object-Oriented Model for Molecular Structure, Information, George D. Purvis III, CAChe Scientific
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9:50
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Beilstein Current Facts in Chemistry: A Chemical Information Resource - Not Just More Data, Martin G. Hicks, Beilstein Institute
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10:20
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Break
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10:50
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Removal of Arbitrary Limits on Chemical Structure Databases, James J. Nourse, Molecular Design Ltd.
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11:20
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An Evaluation of the Screening Stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents, John D. Holliday, University of Sheffield
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11:50
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An Augmented Ribbon Model of Protein Structure, G. M. Maggiora, Upjohn Co.,
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12:20
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Searching for Patterns of Secondary Structures and Patterns of Residues in the Protein Data Bank Using Subgraph and Maximal Common Subgraph Isomorphism, Peter Willett et al., University of Sheffield
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10:30-18:00
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Exhibits Open
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13:00
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Lunch
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14:00-17:00
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Poster Session
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18:30
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Dinner
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Tuesday, June 8
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Session 2: Chemical Reaction Handling
Reiner Luckenbach, Presiding
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8:45
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Opening Remarks
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8:50
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Past, Present, and Future of Reaction Indexing, Guenter Grethe, Molecular Design Ltd.
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9:20
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The Discovery of a Novel Class of Reactions Using Reaction Data Bases, R. Herges, University of Erlangen
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9:50
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Representation and Searching of Chemical Reactions, Prediction of Chemical Reaction Products, Z. S. Hippe, Tech. University Rzeszow (Poland)
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10:20
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Break
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10:50
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Automatic Extraction of Chemical Information from the Literature, A. P. Johnson, University of Leeds,
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11:20
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The Beilstein Chemical Information System is not a Reaction Database, or is it?, C. Jochum, Beilstein Institute
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11:50
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Context Description in Synthesis Planning, Rainer Moll, CASAF GmbH
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12:20
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Automatic Hierarchical Classification of Chemical Reactions, Johann Gasteiger, Institute of Organic Chemistry (Garching, Germany)
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10:30-18:00
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Exhibits Open
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13:00
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Lunch
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14:00-17:00
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Posters Session
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17:00
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Annual General Meeting of the Chemical Structure Association
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18:30
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Dinner
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Wednesday, June 9
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Session 3: Processing of Chemical Structure Information
John M. Barnard, Presiding
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8:45
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Opening Remarks
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8:50
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Similarity Searching on CAS Registry Substances, William Fisanick, Chemical Abstracts Service
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9:20
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Grouping Chemical Structures by Common Core, C. Marshall, University of Leeds
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9:50
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Computational Neural Networks as Model Free Mapping Devices for QSAR and QSPR, David W. Elrod, Upjohn Co.
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10:20
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Break
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10:50
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Correlation Analysis on a Clustering of the EINECS Inventory, Bjorn Hansen, Environment Institute (Ispra, Italy)
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11:20
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Infrared Spectrum Simulation Using a Neural Network, Ernest Robb, Stevens Institute of Technology
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11:50
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A Systematic Method for Using Structural and Numeric Databases to Choose Compounds of Potentially High Nonlinear Optical Susceptibility, Howard Lentzner, Lawrence Livermore National Laboratory,
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12:20
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Rule Induction for Expert Systems Predicting Biological Activity, Philip N. Judson, University of Leeds
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13:00
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Lunch
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14:00
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Buses leave for Conference excursion to Delft
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18:30
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Conference Dinner at Rotterdam
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Thursday, June 10
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Session 4: 3-D Chemical Structure Handling
Wendy A. Warr, Presiding
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8:45
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Opening Remarks
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8:50
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Conformational Searching in ISIS 3D Databases, Tom Moock, Molecular Design Ltd.
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9:20
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Substructure Searching Algorithms for Searching Databases of Conformationally Flexible Structures, Peter Willett et al., University of Sheffield
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9:50
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Flexible 3-D Searching: The Directed Tweak Technique, Tad Hurst, Tripos Associates
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10:20
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Break
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10:50
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3-D Shape Similarity Ranking in Combination with Conformationally Flexible Pharmacophore Searching, V. J. van Geerestein, Organon International
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11:20
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New Molecular Modeling Tools Using Three-Dimensional Chemical Substructures, Mark G. Bures, Abbott Laboratories
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11:50
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A Program for de novo Structure Generation, A. Peter Johnson, University of Leeds
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12:20
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Conference Summary
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13:00
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Lunch
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