5th International Conference on Chemical Structures

June 6 � June 10, 1999
Leeuwenhorst Congress Center
Noordwijkerhout, The Netherlands

Sunday, June 6
9:00-17:00	Registration
17:00	Opening Session - Keynote Address: The Internet and Electronic Publishing : A Disruptive Technology, Stephen Heller, NIST/SRD
18:00	Welcoming Reception, courtesy of MDL Information Systems
19:00	Rijsttafel Dinner, courtesy of Chemical Abstracts Service
Monday, June 7
8:30	Opening Remarks Guenter Grethe
	Session A - Combinatorial Chemistry: Library Design Peter Willett, Presiding
8:45	Trends in Combinatorial Chemistry, Wendy A. Warr, Wendy Warr & Associates
9:15	Sensitivity Analysis and Other Improved Tools for Combinatorial Library Design and Mixture Representation, Eric Martin, Chiron Corporation
9:45	Structure Based Design of Combinatorial Libraries, Robert D. Brown, Molecular Simulations Inc.
10:15	Break
10:45	Enhancing Hit-To-Lead Properties of Diverse Libraries, Stephen D. Pickett, Rhone-Poulenc Rorer
11:15	De Novo Design of Synthetically Accessible Ligands, A. Peter Johnson, University of Leeds
11:45	Optimisation of 3D Focussed Libraries with PLUMS, Gianpaolo Bravi, GlaxoWellcome UK
12:15	The Design of Maximum Information Libraries as a Highly Efficient Tool for Lead Generation and Evolution, Peter Grootenhuis, CombiChem
13:00	Lunch
14:00-22:00	Exhibits Open - Atrium Poster Session Open - Atrium (authors will be present from 14:00 : 18:00)
18:30	Reception and Buffet Dinner - Atrium
Tuesday, June 8
	Session B - Combinatorial Chemistry: Diversity, QSAR Gerald Maggiora, Presiding
9:00	Computer Manipulation of Large Virtual Combinatorial Libraries for Diversity Analysis and Subset Selection, John M. Barnard, BCI Ltd.
9:30	Potential Drugs and Non-Drugs: Prediction and Identification of Important Structural Features, Markus Wagener, NV Organon
10:00	Advances in the Design and Visualization of Combinatorial Libraries, Dimitris K. Agrafiotis, 3-Dimensional Pharmaceuticals, Inc.
10:30	Break
11:00	High Throughput and Combinatorial qSAR, Trevor Heritage, Tripos Inc.
11:30	Reduced Graphs as Descriptors of Bioactivity, Valerie J. Gillet, University of Sheffield
12:00	Quantum Mechanical Modeling in the Cheminformatics Age, Nick Jones, Oxford Molecular Group
12:30	Datamining the CAS databases for Biological Activity, William Fisanick, Chemical Abstracts Service
13:00	Lunch
14:00-22:00	Exhibits Open Poster Session Open
	New Product Review Session Rainer Moll, Presiding
14:30	Chemistry First : Accord Solutions for the Enumeration Problem, Julian Hayward, Synopsys Scientific Systems Ltd.
14:55	RS3 for Excel, Sheila Ash, Oxford Molecular Limited
15:20	3D Molecular Design and Visualization Toolkit, Zsolt Zsoldos, SimBioSys Inc.
15:45	Break
16:10	Java Applets and Modules Supporting Chemical Database Handling from Web Browsers, Ferenc Csizmadia, ChemAxon Ltd.
16:35	LINK : Springer Verlag, Getraud Griepke, Springer-Verlag
17:00	ACD/LAB: Web-Based Chemical Property Prediction Center, Val Kulkov, Advanced Chemistry Development, Inc.
17:25	An Integrated Software System for Processing, Prediction, Spectral Management and Automated Structure Elucidation, Antony J. Williams, Advanced Chemistry Development Inc.
18:15	Open Meeting of the CSA
19:30	Dinner
Wednesday, June 9
	Session C : Web Applications, ChemInformatics, Reactions Johann Gasteiger, Presiding
8:30	Dataflow Programming in a WWW Environment, Wolf D. Ihlenfeldt, University of Erlangen-N�rnberg
9:00	Experiences with Web-Based Tools in Teaching Chemical Information, Engelbert Zass, ETH Z�rich
9:30	The ChemWeb Chemistry Whiteboard - An Aid to Communication of Chemical Information in a Virtual Community, Bill Town, ChemWeb Inc.
10:00	Cross Domain Integration in the Life Sciences - The Role of CORBA and the Object Management Group, Andrew Payne, NetGenics UK Ltd.
10:30	Break
11:00	Adding Chemical Objects and Operators to SQL: Experiences with Oracle™ 8i Data Cartridge Technology, Raymond E. Carhart, MDL Information Systems, Inc.
11:30	The Chemical Workbench - A Reaction-Centered Synthesis Design Tool, Hartmut Braun, Hoffmann La Roche
12:00	Topology-Based Reaction Classification: An Important Tool for Efficient Management of Reaction Information, Heinz Matuszczyk, InfoChem GmbH
12:30	The Predicting of Organic Reaction Products: Determining the Best Reaction Conditions, Marco Durante, Universita' degli Studi di Milano
13:00	Box Luncheon
13:30	Excursion and Conference Dinner Busses leave from the Conference Centre
Thursday, June 10
	Session D : Modeling, Similarity, QSAR Vincent van Geerestein, Presiding
8:30	Addressing Conformational Flexibility, Christof H. Schwab, University of Erlangen-N�rnberg
9:00	A Novel Treatment of Conformational Flexibility Using Interval Analysis, Miklos Vargyas, University of Leeds
9:30	A New Approach to Molecular Docking and Its Application in Screening Compound Databases, Carol A. Baxter, Proteus Molecular Design Ltd.
10:00	Field-Based Similarity Forcing: A Conformationally-Flexible Approach to Molecular Matching, Gerald M. Maggiora, Pharmacia & Upjohn
10:30	Break
11:00	Reference Panel Optimization for Flexsim-X: A Method to Detect Molecules With Similar Biological Activity, Uta Lessel, Boehringer Ingelheim Pharma KG
11:30	Example of Successful Prediction of Biological Activities, Eugene V. Babaev, Moscow State University
12:00	Panel Discussion : Conference Summary
12:30	Closing Remarks Guenter Grethe
13:00	Lunch

Posters

1. REACTION, Edward S. Blurock, RISC-LINZ, Johannes Kepler University, Linz
2. How to Discover Experimentally Novel Recyclization Reactions Using the Program GREH, Eugene V. Babaev, Moscow State University
3. Pseudo-Hypergraphs and Hypertopoids: Novel Topological Objects Suitable to Describe the Molecules with Multi-Centered Bonds, Eugene V. Babaev, Moscow State University
4. Multilevel Neighborhoods of Atoms as the Sub-Structural Topological Descriptors for Predicting the Bioactivities and Properties of Compounds, Dmitrii Filimonov, Institute of Biomedical Chemistry RAMS, Moscow
5. Predicting the Structure of the Drug-Receptor Complex: A Quantum Chemistry and Thermodynamic Model, Gerardo Gonzales, University of Camguey, Cuba
6. A Theoretical Study about the Transition State of the Nitration of Flavonoids and its Relationship to its Carcinogenic Power, Elismary Rodriguez, University of Camguey, Cuba
7. Modelling Synthetic Organic Peroxides in the Search of Potent Antimalarial Agents. Refinement Studies of the Hypothetical Pharmacophore, Jaques Weber, University of Geneva
8. Graph-Theoretical Techniques for Macromolecular Docking, Eleanor J. Gardiner, University of Sheffield
9. The Use and Development of the Molecular Vibrational Descriptor EVA for QSAR Studies and Similarity Calculations, David Turner, University of Sheffield
10. Identification of Bioisosteres Using Field-Based Similarity Searching, Ansgar Schuffenhauer, University of Sheffield
11. Three-Dimensional Similarity of Functional Groups, Paul Watson, University of Sheffield
    A Genetic Algorithm for Clustering Datasets via their Modes of Action, David Wilton, University of Sheffield
12. Classification of Molecular Bioassay Data, David B. Turner, University of Sheffield
13. Alignment of Molecular Fields for 3D-QSAR Using FBSS, Nicholas Jewell, University of Sheffield
14. Evaluation of Three-Dimensional Structural Similarities of Angiotensin Antagonists by Means of a Hybrid Method, Sandra Handschuh, University of Erlangen-N�rnberg
15. Expert System Assisted Pharmacophore Identification, Attilla K.T. King, University of Leeds
16. Using Pharmacophore Similarity as a Basis for Compound Selection, Richard D. R. Postance, Oxford Molecular Group
17. "Modelling of Supramolecular Structure and Mechanisms of Thermo- and Photochemical Decomposition of 3d-Metals Hypophosphites, L.A. Pavlyukhina, Institute of Solid State Chemistry and Mechanochemistry SBRAS, Novosibirsk
18. A Large Database of Organic Substituents with Calculated Properties (and what can be done with it), Peter Ertl, Novartis Crop Protection AG
19. A Universal Model for all Organic Solvent/Water Partition Coefficients. Local LogP Maps Near Selected Atoms, Francisco Torrens, University of Valencia
20. Molecular Modelling of Calix[n]arene Inclusion Complexes: A Basic Study, Darren Fayne, Dublin City University
21. Conformational Analysis of Complexes of Phosphine Oxide Calix[4]arenes with Group 1 and 2 Cations, Paddy Kane, Dublin City University
22. Fuzzy Definition of Molecular Fragment in Chemical Structures, Barbara Debska, Rzeszow University of Technology
23. Structure Elucidation by Expert System Generated from Infrared Spectral Database, Barbara Debska, Rzeszow University of Technology
24. Automated Structure Elucidation from1D C-13 Spectral Data, Antony Williams, Advanced Chemistry Development, Inc.
25. NMR Prediction Software and Tubeless NMR � An Analytical Tool for Screening of Combinatorial Libraries, Antony Williams, Advanced Chemistry Development, Inc
26. Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra or Mass Spectra, Kurt Varmuza, Vienna University of Technology
27. Substructure Isomorphism Matrix: Software and Applications, Kurt Varmuza, Vienna University of Technology
28. Name=Struc: Automated Generation of Structural Diagrams from Chemical Names, Jonathan Brecher, CambridgeSoft Corporation
29. A Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering, David J. Wild, Parke-Davis Pharmaceutical Research
30. Computer Search for High Energetic Organic Compounds from the Automatically Generated Chemical Structure Database, M. Karthikeyan, ARDE, India
31. Internal Rotation Studies on Some Aromatic Nitrocompounds, Pei-Chung Chen, Institute of Technology, Taiwan
32. Cheshire: A New Scripting Language for Chemical Structure Manipulation, Joseph L. Durant, MDL Information Systems, Inc.
33. MIRACLE � Managing the Inventory of Available Chemicals in Laboratories, Heinz A. Krebs, Technische Universit�t Wien
34. The Development of a Web Based System for the Online Shopping of Compounds, Ferenc Csizmadia, ChemAxon
35. A New Format for the Efficient Storage of Molecular Structures, Peter Csizmadia, ChemAxon
36. A Novel Graph Descriptor for Cyclic Molecules : The Smallest Set of Rings which Contains All Bonds (SSRCAB). Application as Screening Criterion for Structure Search in Large Databases of Organic Compounds, Laurent Dury, University Notre-Dame de la Paix, Namur
37. Rule-Based System for Chemistry, Kyi Kyi Tin, Assumption University of Thailand
38. Organizational and Technical Aspects of Academic Database Cooperation, Engelbert Zass, ETH Z�rich
39. Fingerprint-Based Methods for Selective Compound Acquisition, Nick Rhodes, University of Sheffield
    Binning Schemes for Partition-Based Compound Selection, Martin J. Bayley, University of Sheffield
40. Accessing the Three-Dimensional World of Molecules, Christof H. Schwab, Molecular Networks GmbH Computerchemie
41. VLSPROUT � A Structure-Based Virtual Library Screening System, Jean-Francois Marchaland, University of Leeds
42. Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries. The Mediverse Approach, Ferenc Darvas, ComGenex Inc.
43. Analyzing HTS Data � An Approach Using Neural Networks, Andreas Teckentrup, University of Erlangen-N�rnberg
44. Preliminary Handling of Virtual Library, Andrey Efimov, ChemBridge Ltd.
45. LiBrain™, An Intelligent System for the High Throughput Design of Combinatorial Libraries in Drug Discovery, Shenghua Shi, Alanex Corporation
46. WebLab MedChem Explorer and Diversity Explorer, Robert Brown, Molecular Simulations, Inc.
47. ClariNet: A Tool for the Exploitation of Experimental Structural Databases, V�ronique Guerin, Rhone-Poulenc-Rorer CRVA
48. Searching Chemical Structure and Reaction Data via the Internet, Michael Wittmann, InfoChem GmbH
49. Use of Intranet and Internet Technologies for Publishing Chemical Structure and Reaction Information, Robert A. Scoffin, CambridgeSoft Corporation

Last updated 05 December, 2004