6th International Conference on Chemical Structures

June 2 – June 6, 2002
Golden Tulip Conference Hotel
Noordwijkerhout, The Netherlands

Sunday, June 2
9:00-17:00	Registration
17:00	Opening Session - Award Address, CSA Trust Mike Lynch Award: Similarity Searching of Chemical Structure Databases Using Graph-Based Similarity Measures, John Raymond and Peter Willett, University of Sheffield
18:00	Welcoming Reception, courtesy of MDL Information Systems
19:30	Rijsttafel Dinner, courtesy of Chemical Abstracts Service
Monday, June 3
8:15	Opening Remarks: Guenter Grethe
	Session A – New Algorithms for Searching and Managing Chemical Structures and New Methodologies Michael Lajiness, Presiding
8:30	Application of Multiobjective Evolutionary Algorithms in Cheminformatics, Valerie Gillet, University of Sheffield
9:00	Reoptimization of MDL Keys for Use in Drug Design, Joseph Durant, MDL
9:30	Clustering of Databases by Browsing and by Mathematical Methods in the Biological Space, Alexander Kos
10:00	Product Reviews I
10:30	Break
	Session B - New Algorithms for Searching and Managing Chemical Structures and New Methodologies Markus Wagener, Presiding
11:00	Product Reviews II
11:30	SIV (Selection Through Interactive Visualization) – an Approach to Compound Progression Based on HTS Data, Gavin Harper, GlaxoSmithKline
12:00	Making Web Tools Work for Chemists, David Wild, Pfizer
12:30	An Early Evaluation of the Experimental Chemistry Preprint Server, Wendy A. Warr, Wendy Warr & Associates
13:00	Lunch
14:00-22:00	Exhibits Open - Atrium
	Poster Session Open (see listing below) – Atrium authors will be present from 14:00 – 18:00 Rainer Moll and Don Parkin, Presiding
18:30	Reception – Atrium, courtesy of Accelrys Ltd
19:30	Buffet Dinner - Atrium
Tuesday, June 4
	Session C - Combinatorial Chemistry and Molecular Diversity Johann Gasteiger, Presiding
8:15	Efficient and Effective Generation, Storage, and Manipulation of Fully Flexible Pharmacoophore Multiplets for Use in Combinatorial Library Design, R. Clark, Tripos, Inc.
8:45	Compound Selection for Virtual Screening Applications, Paul Watson, Astex Technology
9:15	Understanding Contradictory Claims about Library Design, Eric Martin, Chiron Corp
9:45	A Look at Organic Substituents from the Cheminformatics Point of View, Peter Ertl, Novartis Pharma AG
10:15	Product Reviews III
10:30	Break
	Session D - Combinatorial Chemistry and Molecular Diversity Peter Willett - Presiding
11:00	Product Reviews IV
11:30	‘BASIS PRODUCTS’ Method for Rapid Property Calculation and Filtering on Virtual Combinatorial Libraries, Shenghua Shi, Agouron Pharmaceuticals, Inc.
12:00	Development of Predictive ADME Models and their Use in Combinatorial Library Profiling and Design, Robert D Brown, Accelrys Inc
12:30	Self-Organizing Neural Networks in Drug Design Authors, Lothar Terfloth, Universität Erlangen-Nürnberg
13:00	Lunch
14:00-22:00	Exhibits Open - Atrium Poster Session Open (see listing below) – Atrium
17:30	Open Meeting of the CSA Trust
18:30	Reception – Atrium, courtesy of FIZ CHEMIE
19:30	Dinner
Wednesday, June 5
	Session E – Structure-Activity and Structure-Property Relationships Jaques Weber, Presiding
8:15	Novel Population-based Optimization Techniques for Feature Selection: Artificial Ants and Particle Swarms, Sergei Izrailev, 3-Dimensional Pharmaceuticals, Inc.,
8:45	Accurate Prediction of Aqueous Solubility, Guy Desmarquets, Advanced Chemistry Development
9:15	Quantitative Structure-Enantioselectivity Relationships (QSER) Based on Chirality Codes. Application to a Combinatorial Library of Catalytic Enantioselective Reactions,João Aires-de-Sousa, Universidade Nova de Lisboa
9:45	Product Reviews V
10:00	Break
	Session E – Structure-Activity and Structure-Property Relationships Vincent van Geerestein, Presiding
10:30	Product Reviews VI
11:00	PHARMAEXPERT: Clustering of Chemical Compounds with Required Biological Activity Spectra in Large Databases, Alexey A. Lagunin, Institute of Biomedical Chemistry, RAMS, Moscow
11:30	New Methods for Computer-Aided Analysis of HTS Data, Marc Zimmermann, Frauenhofer-Institute for Algorithms and Scientific Computing
12:00	Lunch
13:30	Excursion and Conference Dinner Busses leave from the Conference Centre
Thursday, June 6
	Session F – Molecular Modeling and Managing Three-Dimensional Databases Kimito Funatsu, Presiding
8:15	Molecular Modeling: Indispensable Tool at the Interface Between Structural Analysis and Molecular Design, Christian Lehmann, University of Lausanne
8:45	Representation and Searching of Conformationally Flexible Molecules by Extended Cast Method, Hiroko Satoh, National Institute of Informatics, Japan
9:15	Exploring the Ache Gorge with Galanthamine Derivatives, Gregor Fels, University of Paderborn
9:45	Product Reviews VII
10:30	Break
	Session G – Synthesis Guenter Grethe, Presiding
11:15	Linking Cheminformatics Tools for Automated Lead Optimization, Martin Ott, University of Nijmegen
11:45	A Database for Transition States. Ranking of Synthesis Routes by Using a System Combined Computational with Information Chemistry, Kenzi Hori, Yamaguchi University
12:15	Enhanced Retrieval of Synthetic Information via SciFinder, Linda Toler, CAS
12:45	Panel Discussion – Conference Summary Closing Remarks: Guenter Grethe
13:15	Lunch

Posters

1. Finding Structural Themes Associated with Biological Promiscuity Using Structural Browsing Indices, Mic Lajiness, Pharmacia
2. Extending Optimizable K-Dissimilarity Selection: Incorporation of Bias and Use in the Design of Combinatorial Sublibraries, Robert D. Clark, Tripos, Inc.
3. Designing a Compound Collection Beyond the Rule of Five, Jerk Vallgårda, Biovitrum
4. Bacchus: Breeding Activity-Clustered Chemical Hyperstructures, Nathan Brown, University of Sheffield
5. Combination of Fingerprint-based Similarity Coefficients Using Data Fusion, Naomie Salim, University of Sheffield
6. Comparison of Virtual Screening Algorithms for the Prediction of Biological Activity, David J. Wilton, University of Sheffield
7. Development of the Reduced Graph for Identifying Bioactive Compounds, Edward Barker, University of Sheffield
8. Optimising the Size and Configuration of Combinatorial Libraries, Trudi Wright, University of Sheffield
9. Virtual Screening of Natural Product Databases by Similarity Searching and Data Fusion, Martin Whittle, University of Sheffield
10. CLIP: The Candidate Ligand Identification Program, Nick Rhodes, University of Sheffield
11. Comparing Proteins at the Tertiary Structure Level Using Subgraph and Maximum Common Subgraph Isomorphism Algorithms, Ruth V. Spriggs, University of Sheffield
12. Theoretical Studies on the Complexity of ß-Sheets in Proteins, Rungsang Nakrumpai, University of Sheffield
13. Protein Docking Using a Genetic Algorithm, Eleanor J. Gardiner, University of Sheffield
14. Similarity Measures for Ligands Reflecting the Similarity of their Target Proteins, Ansgar Schuffenhauer, Novartis Pharma AG
15. Similarities of Inhibitors of Cytochrom P450c17 and of HSV-1 TK Derived from the Superimposition of Three-Dimensional Structures, Alexander von Homeyer, University of Erlangen
16. De Novo Drug Design and Synthesis of New HIV-1 NNRTIs, Angela Rao, Università di Messina
17. Discovery of HIV-1 Integrase Inhibitors by Molecular Modeling Studies, Maria Letizia Barreca, Università di Messina
18. The Pyramidality of the Azetidine-2-one Ring of Beta-Lactam Antibiotics: The Reliability of Different Calculations, Tamas E. Gunda, HungarianAcademy of Sciences
19. Statistical Tools and Substructure Retrieval in the MOGADOC Database, Juergen Vogt, University of Ulm
20. Development of a New Drug Design Program, Eric Pellegrini, Institut de Biologie Structurale, Grenoble
21. AAB/HIA: Fast Identification of Drug-like Compounds with Poor Intestinal Permeability, Alanas Petrauskas, Advanced Pharma Algorithms
22. AAB/Tox: Fast and Accurate Prediction of Toxicity (LD50) Alanas Petrauskas, Advanced Pharma Algorithms
23. Fragmental Methods in Accelerated Lead Optimisation, Alanas Petrauskas, Advanced Pharma Algorithms
24. Accurate Batch Prediction of Hammett Sigma Parameters for Substituents and pka's for Ionizable Groups,Robert S. DeWitte, Advanced Chemistry Development
25. Structure-Property Relation Rule Extraction from Large Screening Data Sets Employing Chemical Class-based Reasoning and Predictive Models, Christos A. Nicolaou, Bioreason, Inc.
26. Prediction of Aqueous Solubility of Organic Compounds Based on the 3D Structure Representation, Johann Gasteiger, University of Erlangen
27. The Electronegativity Equalization Method for the Fast Calculation of Atomic Charges with Quantum Chemical Accuracy, Patrick Bultinck, GhentUniversity
28. Development of a Novel R-Group Descriptor and its Validation Using the Bioster Database,: Stephen P. Jelfs, University of Sheffield
29. Analysis of Chemical Structure Data Using Fuzzy Logic, Sarah Rodgers, University of Sheffield
30. Integration of Computed Molecular Data with Rendered Images, M. Karthikeyan, National Chemical Laboratory,India
31. A New Algorithm for Rapid Structure Searching of Large Databases, Karl Nedwed, Bio-Rad Laboratories,
32. Are You Fuzzy About Data?, Peter Gedeck, Novartis Pharma
33. Tackling Delocalization: The Demise of the Connection Table, Johann Gasteiger, University of Erlangen
34. Computer Assisted Synthesis Planning with the Program System WODCA, Markus Sitzmann, University of Erlangen
35. Computational Investigation of Unimolecular Decomposition of Ethoxy and Propoxy Radicals, Cenk Selçuki, BogaziciUniversity
36. From REACCS to Reaction Data Cartridge: Evolution of Reaction Substructure Search Methods, Lingran Chen, MDL
37. Reaction Prediction Guided by Knowledge Base Derived from Reaction Database, Kimito Funatsu, ToyohashiUniversity of Technology
38. Development of a Chemical Information Retrieval System Applied to Reaction Databases in Organic Chemistry, Laurent. Dury, Facultés Universitaires Notre-Dame de la Paix, Namur
39. iChemEdu – A Web Portal to the Internet Information System(s) iChemLab, iChemLecture and iChemExam, Heinz A. Krebs, Vienna
40. IUPAC XML in Chemistry Initiative, Antony N. Davies, CREON LAB CONTROL AG NEW PRODUCT REVIEWS
41. E-Lab Notebook Enterprise from Cambridgesoft, David Spender, CambridgeSoft Corp.
42. Accelrys - Our Goal is Great Science, Faster, Jeremy Potter, Accelrys Ltd.
43. FIZ CHEMIE's Chemguide and MedPharmguide now with True SDI Service, Jost T. Bohlen, FIZ CHEMIE Berlin
44. integrated Major Reference Works: Linking Primary, Secondary, and Tertiary Scientific Information for the Organic Chemist, Terry Wright, MDL
45. Web-based Retrieval and Ordering of Chemical Compounds, Matthias Pfoertner, Molecular Networks GmbH
46. Feature Trees, Christian Lemmen, BioSolveIT GmbH
47. Recent and Forthcoming Developments in the Cambridge Structural Database System, I. Bruno, Cambridge Crystallographic Data Centre
48. Applications Products Based on Crystallographic Data, Karen J. Lipscomb, Cambridge Crystallographic Data Centre
49. The KNOWITALL Informatics System, Gregory M. Banik, Bio-Rad Laboratories
50. QUASI2 - A New Tool for Ligand-Based and Ligand-Focussed Design, Nicholas C. Perry, De Novo Pharmaceuticals
51. ClassPharmer(TM) Suite, a Desktop Solution for Screening Data Analysis, Vincent Vivien, Bioreason
52. Visual Analysis of High Throughput Screening Data, Andreas Witte, Tripos GmbH
53. Software Applications: Algorithm Builder, QSAR Builder, QSAR Stats, ADMET Pro, Paulius Jurgutis, Advanced Pharma Algorithms

Last updated 05 December, 2004