4th International Conference on Chemical Structures

June 2 – June 6, 1996
Leeuwenhorst Congress Center
Noordwijkerhout, The Netherlands

Sunday, June 2
9:00-17:00	Registration
17:00	Opening Session - Keynote Address: Molecular Modelling on the World Wide Web, Prof. Dr. Juergen Brickmann, Technische Hochschule Darmstadt
18:00	Open Bar
18:30	Rijsttafel Dinner, courtesy of MDL Information Systems, Inc.
Monday, June 3
9:00	Opening Remarks: Guenter Grethe
	Session A – Diversity Analysis John M. Barnard, Presiding
9:15	Diversity Analysis - Introductory Review, John M. Barnard, Barnard Chemical Information Ltd.
9:30	Algorithmic Classification of Structures by Functional Groups and Ring Systems, W. Douglas Hounshell, MDL Information Systems, Inc.
10:00	Investigating Molecular Diversity: Evaluating Descriptors and Clustering Methods, Robert D. Brown, Abbott Laboratories
10:30	Break
11:00	New Techniques for Dissimilarity-Based Compound Selection, John Holliday, University of Sheffield
11:30	Novel Uses of Graph Eigenvalues: Application to Database Mining and Combinatorial Chemistry, Andrew Rusinko III, GlaxoWellcome Inc.
12:00	Optimal Test Series Design in Structure-Activity Relationship Studies, Daniel Domine, CTIS
12:30	Chemical Structures are Three-Dimensional: The 3D-MoRSE Code, Johann Gasteiger, Universitaet Erlangen
13:00	Lunch
14:00-22:00	Exhibits Open - Atrium
	New Product Review Session Jacques Weber, Presiding
14:00	Chemical Fragment Generation and Clustering Software, Geoff M. Downs, Barnard Chemical Information Ltd.
14:25	Structure Search and Retrieval via Netscape Navigator and MDL Chemscape™, Bryan Van Vliet, MDL Information Systems, Inc.
14:50	Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions, Martin Hicks, Beilstein Informationssysteme
15:15	Computer Software for Risk Assessment, Nigel Greene, LHASA UK
15:40	The Accord Component Software Approach, Glen Hopkinson, Synopsis Scientific Systems
16:05	StrukEd - The Structural Chemistry Interface, Horst Boegel, Universitaet Halle
16:30	ChemReact41 and Liqcryst, Gertraud Griepke, Springer Verlag
16:55	Recent Developments on the Pharmaceutical Patents Database PHARMSEARCH and on the MARKUSH DARC software, Isabelle Leclercq, INPI
17:20	Accurate Property Prediction for New Chemical Structures, A. Petrauskas, Advanced Chemistry Development Inc.
17:45	New Developments from ISI’s Chemical Information Division, Robert Kimberley, ISI European Branch
19:00-22:00	Poster Session, all authors will be present
19:00	Open Bar and Buffet Dinner, adjacent to exhibition hall  (Rotunda)
Tuesday, June 4
	Session B: Combinatorial Chemistry Vincent van Geerestein, Presiding
9:00	Combinatorial Chemistry and Molecular Diversity: An Overview, Wendy A. Warr, Wendy Warr & Associates
9:30	CICLOPS - The  Ciba Chemical Library Optimization System, Dieter Poppinger, Ciba Ltd.
10:00	Managing the Combinatorial Explosion, Dennis Smith, MDL Information Systems, Inc.
10:30	Break
11:00	Investigating Molecular Diversity of Combinatorial Libraries, Mark G. Bures, Abbott Laboratories
11:30	Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries, Geoff M. Downs, Barnard Chemical Information Ltd.
	Session C: General Papers John Blackmore, Presiding
12:00	Handling Genericity in Chemical Structures Using the Markush Darc Software, Pierre Benichou, Orbit-Questel
12:30	GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, Maximal Common Substructure Match and Its Applications, Jun Xu, BIO-RAD Laboratories
13:00	Lunch
14:00-17:00	Poster Session Open
14:00-22:00	Exhibits Open
17:00	EGM of Chemical Structure Association
18:30	Dinner
Wednesday, June 5
	Session D: Molecular Modeling and Managing Three-Dimensional Structures Scott Kahn, Presiding
8:45	Introductory Remarks: Scott Kahn, Biosym / Molecular Simulations
9:00	Similarity Searching in Databases of 3-D Structures Using Molecular Field Information, Peter Willett, University of Sheffield
9:30	Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds, Mathew A. Hahn, Biosym / Molecular Simulations
10:00	Determination of Maximum Common Three-Dimensional Substructures Using a Genetic Algorithm, Markus Wagener, Universitaet Erlangen
10:00-12:00	Exhibits Open
10:30	Break
11:00	The Selectivity Principle and Its Use in Developing Queries for 3D Database Searching, John H. van Drie, The Upjohn Company
11:30	Fast Ligand Docking from an Infinite 3D Database, Zsolt Zsoldos, University of Leeds
12:00	Drug Design Using the Minireceptor Concept, Johanna M. Jansen, Uppsala University
12:30	Lunch
13:30	Excursion to Amsterdam Free afternoon in Amsterdam
18:00	Sightseeing tour by boat through the canals of Amsterdam
19:30	Reception and Conference Dinner at Grand Hotel,  Amsterdam's old Town Hall (dress informal)
Thursday, June 6
	Session E: Chemical Synthesis Reiner Luckenbach, Presiding
9:00	Introductory Remarks: Engelbert Zass, ETH Zuerich
9:15	Beilstein CrossFire Plus Reactions - A New Reaction Database in Comparison, Engelbert Zass, ETH Zuerich
9:45	Finding Reactions in a Large Database, Paul E. Blower, Chemical Abstracts Service
10:15	Break (and check-out)
11:00	Long-Range Strategies in the Lhasa Program: The Quinone Diels Alder Transform, Martin A. Ott, University of Nijmegen
11:30	Reaction Databases and Synthesis Planning - Combined Application and Synergistic Effects, Rainer Moll, CASAF Gesellschaft Computerchemie mbH
12:00	Organic Synthesis Planning: Some Hints From Similarity, Guido Sello, Universita di Milano
12:30	Panel Discussion – Conference Summary
13:00	Closing Remarks: Guenter Grethe
13:15	Lunch

Posters

1. Modelling Synthetic 1,2,4-Trioxanes. Correlation of Structure and Antimalarial Activity, Martin G. Grigorov, University of Geneva
2. Comparison of Compound-Selection Techniques, Simon Tyrrell, University of Sheffield
3. Similarity Searching Using Data Fusion Methods, Claire Ginn, University of Sheffield
4. Evaluation of the EVA Method for Property Predicition and Similarity Searching, David Turner, University of Sheffield
5. Descriptor Types for Similarity Analyses of  Cellular-Uptake of Chemicals, Sonia Ranade, University of Sheffield
6. The Electronic Chemistry Library at the ETH Zurich, Engelbert Zass, ETH Zurich
7. Electronic and Printed Information Sources for Inorganic and Organometallic Compounds, Engelbert Zass, ETH Zurich
8. Synthesis and Conformational Analysis of a Macrocyclic Ring System Derived From (R)-2-Amino-Indane-2-Carboxylic Acid,  Christian Lehmann, Universite de Lausanne
9. Conformational Analysis of alpha-Helix Mimetica Derived From (R)-and (S)-2-Amino-tetraline-2-carboxylic Acid, Christian Lehmann, Universite de Lausanne
10. Reaction Classification Based on Electronic Features and Utilization of the Results in an Organic Reaction Prediction System SOPHIA, Hiroko Satoh, Toyohashi University of Technology
11. Research at a Chemical Computer Service Center, Jan H. Noordik, University of Nijmegen
12. CAESA: Computer-Assisted Estimation of Synthetic Accessibility, Jon C. Baber, University of Leeds
13. Beyond the Structure Diagram: Recent Advances in the CLiDE Project, Aniko Simon, University of Leeds
14. The Hierarchical Classification Scheme For Chemical Reactions, Serge S. Tratch, Moscow State University
15. Systematical Search For New Types of Chemical Interconversions: Combinatorial Moedles, Generation Algorithms and Enumeration Techniques, Serge S. Tratch, Moscow State University
16. Chemical Structure Conventions and Searching in the CAS Registry File Via SciFinder, Lisa M. Staggenborg, Chemical Abstracts Service
17. The IUCLID Database - Collection of Data from the Chemical Industry for Risk Assessment, Ole Norager, European Chemicals Bureau
18. Determination of Topo-Geometric Equivalence Classes of Atoms, Daniel Cabrol-Bass, University of Nice-Sophia Antipolis
19. Design and Synthesis of Oligonucleopeptide - A Potential Antisense Reagent, N. V. Sumbatyan, Moscow State University
20. Some Practical Aspects of Chemical Reaction Information Searches From Beilstein Databases, Jaroslav Silhanek, Institute of Chemical Technology Prague Technicka
21. Active-Site Directed 3D Database Searching: Pharmacophore Extraction and Validation of Hits, David E. Clark, Proteus Molecular Design Ltd.
22. Study on the Prediction of Long-Term Mechanical Behavior of Polymers, Lijing Hu, PANDA (USA) Enterprises, Inc.
23. SYBIL Line Notation: Full Markush, Combinatorial and Query Specification in a Single Language, Sheila Ash, Tripos, Inc.
24. Validated Molecular Diversity in Library Design, Richard D. Cramer, Tripos, Inc.
25. Scaffold Identification and Classification For Combinatorial Chemistry and de novo Design, Claude Luttmann, Rhone-Poulenc Rorer S.A.
26. Automatic Extraction of Analytical Chemical Information: Results, Implications and Future Applications, Geert J. Postma, Katholieke Universiteit Nijmegen
27. Graph-Theoretical Design and Experimental Search For Novel Degenerated Rearrangements For Quinoline, Eugene V. Babaev, Moscow State University
28. A Comparative Study On Structure - Activity Relationship of Phenolic Compounds by Artificial Neural Network and Conventional Discrimination Analysis Methods, Li-Xian Sun, Friedrich Schiller University Jena
29. Supporting Systematic Structure Elucidation by Mass Spectral Classifiers, Kurt Varmuza, Technical University Vienna
30. Representation of Chemical Structures in Knowledge Base Systems, Christian Tonnelier, University of Leeds
31. Analysis of Large Data Bases by Means of a New Nonlinear Neural Mapping Method, Daniel Domine, CTIS
32. Visualization of Regional Properties of Hard- and Softness in Molecules, Horst Boegel, University of Halle
33. REACTION: Complex Reaction System Modeling and Prediction, Edward S. Blurock, Johannes Kepler University, Linz
34. Discovery of New Metabolism Pathways of Prostaglandines Using CAD Enhanced by Common Sense Reasoning, Zolzislaw S. Hippe, University of Technology, Rzeszow
35. Interoperational Computational Methods From Network Sources – A New Quality of Chemical Information, Wolf-D. Ihlenfeldt, Universitat Erlangen
36. Exploring a Large Structure Database Using a Ring-Imbedding Index, Alan H. Lipkus, Chemical Abstracts Service
37. GACF: General Atom Center Fragment: Use of the GMA Algorithm to Measure Molecualr Diversity and extract knowledge Base from Structural Database, Jun Xu, BIO-RAD Laboratories

Last updated 05 December, 2004