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3rd International Conference on Chemical Structures

June 6 June 10, 1993
Leeuwenhorst Congress Center
Noordwijkerhout, The Netherlands

Sunday, June 6

 

9:00-17:00

Registration

17:00

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

18:30

Rijsttafel Dinner, courtesy of Springer-Verlag

20:00-22:00

Exhibits Open

 

 

Monday, June 7

 

 

Session 1: Chemical Structure Representation and Search
Gerald G. Vander Stouw, Presiding

8:45

Opening Remarks

8:50

Integrated Constitution, Configuration and Conformation-Sensitive Linkage of Heterogeneous Databases of Organic Compounds in a Relational Architecture, Thomas Forster, Chemical Concepts

9:29

An Object-Oriented Model for Molecular Structure, Information, George D. Purvis III, CAChe Scientific

9:50

Beilstein Current Facts in Chemistry: A Chemical Information Resource - Not Just More Data, Martin G. Hicks, Beilstein Institute

10:20

Break

10:50

Removal of Arbitrary Limits on Chemical Structure Databases, James J. Nourse, Molecular Design Ltd.

11:20

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

11:50

An Augmented Ribbon Model of Protein Structure, G. M. Maggiora, Upjohn Co.,

12:20

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

10:30-18:00

Exhibits Open

13:00

Lunch

14:00-17:00

Poster Session

18:30

Dinner

 

 

Tuesday, June 8

 

 

Session 2: Chemical Reaction Handling
Reiner Luckenbach, Presiding

8:45

Opening Remarks

8:50

Past, Present, and Future of Reaction Indexing, Guenter Grethe, Molecular Design Ltd.

9:20

The Discovery of a Novel Class of Reactions Using Reaction Data Bases, R. Herges, University of Erlangen

9:50

Representation and Searching of Chemical Reactions, Prediction of Chemical Reaction Products, Z. S. Hippe, Tech. University Rzeszow (Poland)

10:20

Break

10:50

Automatic Extraction of Chemical Information from the Literature, A. P. Johnson, University of Leeds,

11:20

The Beilstein Chemical Information System is not a Reaction Database, or is it?, C. Jochum, Beilstein Institute

11:50

Context Description in Synthesis Planning, Rainer Moll, CASAF GmbH

12:20

Automatic Hierarchical Classification of Chemical Reactions, Johann Gasteiger, Institute of Organic Chemistry (Garching, Germany)

10:30-18:00

Exhibits Open

13:00

Lunch

14:00-17:00

Posters Session

17:00

Annual General Meeting of the Chemical Structure Association

18:30

Dinner

 

 

Wednesday, June 9

 

 

Session 3: Processing of Chemical Structure Information
John M. Barnard, Presiding

8:45

Opening Remarks

8:50

Similarity Searching on CAS Registry Substances, William Fisanick, Chemical Abstracts Service

9:20

Grouping Chemical Structures by Common Core, C. Marshall, University of Leeds

9:50

Computational Neural Networks as Model Free Mapping Devices for QSAR and QSPR, David W. Elrod, Upjohn Co.

10:20

Break

10:50

Correlation Analysis on a Clustering of the EINECS Inventory, Bjorn Hansen, Environment Institute (Ispra, Italy)

11:20

Infrared Spectrum Simulation Using a Neural Network, Ernest Robb, Stevens Institute of Technology

11:50

A Systematic Method for Using Structural and Numeric Databases to Choose Compounds of Potentially High Nonlinear Optical Susceptibility, Howard Lentzner, Lawrence Livermore National Laboratory,

12:20

Rule Induction for Expert Systems Predicting Biological Activity, Philip N. Judson, University of Leeds

13:00

Lunch

14:00

Buses leave for Conference excursion to Delft

18:30

Conference Dinner at Rotterdam

 

 

Thursday, June 10

 

 

Session 4: 3-D Chemical Structure Handling
Wendy A. Warr, Presiding

8:45

Opening Remarks

8:50

Conformational Searching in ISIS 3D Databases, Tom Moock, Molecular Design Ltd.

9:20

Substructure Searching Algorithms for Searching Databases of Conformationally Flexible Structures, Peter Willett et al., University of Sheffield

9:50

Flexible 3-D Searching: The Directed Tweak Technique, Tad Hurst, Tripos Associates

10:20

Break

10:50

3-D Shape Similarity Ranking in Combination with Conformationally Flexible Pharmacophore Searching, V. J. van Geerestein, Organon International

11:20

New Molecular Modeling Tools Using Three-Dimensional Chemical Substructures, Mark G. Bures, Abbott Laboratories

11:50

A Program for de novo Structure Generation, A. Peter Johnson, University of Leeds

12:20

Conference Summary

13:00

Lunch

Last updated 05 December, 2004

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