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(last update Feb-26-2007)

International Workshop
New Approaches in Drug Design & Discovery

Merging Chemical & Biological Space

Monday, March 26, 2007

14:30Opening and Introduction (G. Klebe)
14:45 Camille Wermuth, Prestwick Chemical Inc., Illkirch, France
Merging Chemical and Biological Spaces: Global versus Reductionist Approaches for Pharmaceutical Innovation
15:30 Jean-Louis Reymond, Univ. of Berne, Switzerland
What is Available in a Virtual Chemical Space?
16:15 Coffee break
16:45 Jonathan Mason, Lundbeck Research, Kopenhagen, Denmark
Global Mapping of Pharmacological Space - Target Class & Target-Target Learnings
17:30 Trevor Howe, Janssen Pharmaceutica N.V., Beerse, Belgium
Merging & Visualising Chemical-Biological Space
20:00 Poster session with Beer & Pretzel

Tuesday, March 27, 2007

9:00 Giulio Superti-Furga, Center for Molecular Medicine, Vienna, Austria
Drug Proteomics, Molecular Networks and the Action of Chemical Entities
9:45 Markus Boehm, Pfizer, Groton, USA
Similarity Searching in Large Virtual Chemistry Spaces derived from Synthetically Accessible Combinatorial Libraries
10:30 Coffee break
11:00 Gabriele Cruciani, Univ. of Perugia, Italy
Merging Chemical and Biological Space using a Common Reference Framework
11:45 Robert Glen, Unilever Centre for Molecular Informatics, Cambridge, UK
Extending Fingerprints to Ligand-Protein Interactions: Contact Profiles and Bioisosteres
13:00 Lunch
15:00 Thierry Langer, Univ. of Innsbruck, Austria
Parallel Pharmacophor-based Virtual Screening - A Tool for Efficient Affinity Profiling
15:45 Stefan Wetzel, MPI Molecular Physiology, Dortmund, Germany
Mapping Protein Space by Comparing Ligand-Sensing Cores: Protein Structure Similarity Clustering (PSSC)
16:30 Coffee break
17:00 John Mitcheson, Univ. of Leicester, UK
Drug Binding to hERG Potassium Channels: Insights from Structure-activity Studies and Molecular Modelling
17:45 Markus Grütter, Univ. of Zürich, Switzerland
Protein Conformation and the Design of Protease and Kinase Inhibitors
19:00 Dinner
20:00 Concert

Wednesday, March 28, 2007

9:00 Marcel DeGroot, Pfizer, Sandwich, UK
P450 Metabolism Predictions - Models & Examples
9:45 Wolfgang Guba, Roche, Basel, Switzerland
Chemogenomics Strategies for GPCR Hit Finding
10:30 Coffee break
11:00 Brian Shoichet, Univ. of California, San Francisco, USA
Relating Protein Pharmacology by Ligand Chemistry
11:45 Rob Russell, EMBL Heidelberg, Germany
Predicting how Chemicals Act on Biological Systems
13:00 Lunch
15:00 Ute Hentschel, Univ. of Würzburg, Germany
Exploring the Diversity and Biotechnological Potential of Marine Sponge-associated Microbiota by Metagenomics
15:45 Wim Hol, Univ. of Seattle, USA
Structural Biology for Drug Design on Third World Disease Targets
16:30 Coffee break
17:00 Bill Hunter, Univ. of Dundee, UK
The Non-mevalonate Pathway: New Targets for Broad-spectrum Antimicrobial Drug Design
17:45 Dino Moras, Lab. de Biologie et Genomique Structurales, Illkirch, France
The Protein Family of Nuclear Hormone Receptors
19:00 Dinner
20:30 Round-table discussion

Thursday, March 29, 2007

9:00 Rinaldo Wander Montalvao, Univ. of Cambridge, UK
Predicting Protein Structures by Homology Modelling?
9:45 Peter Johnson, Univ. of Leeds, UK
De Novo Design: Theory and Practice
10:30Coffee break
11:00 Jeff Blaney, SGX Pharmaceuticals, San Diego, USA
Concepts in Fragment-based Drug Discovery
11:45 Daniel Rauh, Chemical Genomics Center, Dortmund, Germany
Structure-guided Development of Functional Probes for Tyrosine Kinases using Chemical Genetics
13:00 Lunch
14:00 End of Workshop

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