Program (preliminarily, last update 03/05/2001)


International Workshop
New Approaches in Drug Design & Discovery
What makes a drug attractive for its receptor ??
"ADMET, Affinity & Selectivity"

View or download the complete conference book: Postscript, PDF.

Monday, March 19, 2001

14:30Opening and Introduction (G. Klebe)
14:45Klaus Müller, Hoffmann-La Roche, Basel, Switzerland
The long way from CAMM to CADD
(View or download abstract: Postscript, PDF)
15:30Jörg Stürzebecher, Univ. of Jena, Erfurt, Germany
How to optimize Target Binding and Bioavailability for Enzyme Inhibitor-based Anticoagulants in the Blood Clotting System
(View or download abstract: Postscript, PDF)
16:15Coffee break
16:45Thomas Kissel, Univ. of Marburg, Germany
Cell culture models for assessing drug absorption.
(View or download abstract: Postscript, PDF)
17:30 Mike Tarbit, Glaxo Wellcome, England
Computational Models to Predict ADME parameters
(View or download abstract: Postscript, PDF)
18:15 Andreas Bergner, Cambridge Crystallographic Data Center, England
Relibase+, a Knowledge-based Retrieval System for Protein-Ligand Complexes (Talk + Demo)
(View or download abstract: Postscript, PDF)
19:30Dinner

Tuesday, March 20, 2001

9:00Tudor Oprea, Astra-Zeneca, Mölndal, Sweden
Integrating ADME and binding affinity prediction: Towards an ADME-based scoring function
(View or download abstract: Postscript, PDF)
9:45Gabriele Cruciani, Univ. of Perugia, Italy
Structure-ADME Relationships Using Molecular Interaction Fields
(View or download abstract: Postscript, PDF)
10:30Coffee break
11:00Kenneth Merz, Pharmacopeia Inc., USA
ADME Parameters
(View or download abstract: Postscript, PDF)
11:45Chris J. Culberson, Merck Research Laboratories, Rahway, USA
The design of molecules that do not cause QT prolongation
(View or download abstract: Postscript, PDF)
13:00Lunch
15:00Ronald T. Borchardt, Univ. of Kansas, USA
How to Design High Affinity Receptor Ligands that have Drug-Like Characteristics
(View or download abstract: Postscript, PDF)
15:45Johann Gasteiger, Univ. of Erlangen, Germany
Biochemical Pathways - A Basis for Understanding Metabolism
(View or download abstract: Postscript, PDF)
16:30Coffee break
17:00Dudley Williams, Univ. of Cambridge, England
Cooperativity and Thermodynamics
(View or download abstract: Postscript, PDF)
17:45Franz-Peter Schmidtchen, TU München, Germany
Does host-guest binding follow the lock-and-key concept ? New attempts to straighten a popular, but oversimplified model
(View or download abstract: Postscript, PDF)
18:30John Ladbury, Univ. of London, England
Thermodynamic-Structural Correlation in Ligand Design
(View or download abstract: Postscript, PDF)
19:30Dinner
20:30Concert

Wednesday, March 21, 2001

9:00Ilian Jelesarov, Univ. of Zurich, Switzerland
Binding thermodynamics by ITC: How direct is the link between energy and structure
(View or download abstract: Postscript, PDF)
9:45Christian Herrmann, MPI Dortmund, Germany
Energy mapping of protein/protein interfaces
(View or download abstract: Postscript, PDF)
10:30Coffee break
11:00Andreas Janshoff, Univ. of Münster, Germany
New sensor concepts based on force spectroscopy and microstructured membranes
(View or download abstract: Postscript, PDF)
11:45Klaus Fiebig, Univ. of Frankfurt, Germany
Probing Binding Affinity by NMR
(View or download abstract: Postscript, PDF)
13:00Lunch
15:00Walter Huber, Hoffmann-La Roche, Basel, Switzerland
Binding Studies by Plasmon Resonance
(View or download abstract: Postscript, PDF)
15:45Peter Kollman, Univ. of California, San Francisco, USA
Use of Molecular Dynamics in Structure Based Ligand Design
(View or download abstract: Postscript, PDF)
16:30Coffee break
17:00Janet Thornton, Univ. of London, England
Evaluation of a Knowledge-based Potential of Mean Force for Scoring Docked Protein-Ligand Complexes
(View or download abstract: Postscript, PDF)
17:45Leslie Kuhn, Michigan State University, USA
More Realistic Modeling of Flexibility and Chemical Complementarity in Structure-Based Screening for Ligands
(View or download abstract: Postscript, PDF)
18:30Colin McMartin, Thistlesoft, Colebrook, USA
Towards a general docking and scoring method for predicting the binding modes and potencies of ligands
(View or download abstract: Postscript, PDF)
19:30Dinner
21:00Round-table discussion
How can we increase the impact of computational chemistry on lead discovery and optimization ?

Thursday, March 22, 2001

9:00Rebecca Wade, EMBL, Heidelberg, Germany
Comparative Binding Energy (COMBINE) Analysis: Insights from recent Applications
(View or download abstract: Postscript, PDF)
9:45Judith Günther, Univ. of Marburg, Germany
Water Molecules in Protein Binding Pockets - Datamining with Relibase+
(View or download abstract: Postscript, PDF)
10:30Coffee break
11:00Thomas Fox, Boehringer Ingelheim, Biberach, Germany
GRID/CPCA: A new computational tool for the design of selective ligands
(View or download abstract: Postscript, PDF)
11:45Hans Matter, Aventis, Frankfurt, Germany
Chemometrical Approaches to Understand Ligand Selectivity for Proteases and Kinases
(View or download abstract: Postscript, PDF)
13:00Lunch
14:00End of Workshop