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Workshop "The Aspect of Time in Drug Design"

(last update: April 8th, 2014)

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Monday, March 24, 2014

15:00 Opening and Introduction (Klebe)

15:15 Paul Leeson, GlaxoSmithKline, Stevenage, United Kingdom
Understanding compound quality

16:00 Jonathan Essex, Univ. of Southampton, United Kingdom
The role of water structure in protein-ligand binding thermody

16:45 Coffee

17:15 Bert de Groot, MPI Göttingen, Germany
Quantitative affinity prediction from first principles

18:00 Stefan Krimmer, Univ. Marburg, Germany
Influence of water molecules on protein-ligand binding: Correlation of structure and thermodynamic signature [pdf]

19:00 Dinner

20:00 Poster Session

Tuesday, March 25, 2014

9:00 Christian Griesinger, MPI Göttingen, Germany
Structure and dynamics in drug-target interactions investigated by NMR spectroscopy

9:45 Anthony Watts, Univ. Oxford, United Kingdom
Conformational dynamics of ligands at their target site in membranes - implications for drug design

10:30 Coffee

11:00 Ilme Schlichting, MPI Heidelberg, Germany
Recent developments in time-resolved crystallography [pdf]

11:45 Anna Hirsch, Univ. of Groningen, Netherlands
Structure-Based Design of Novel Inhibitors for the Aspartic Protease Endothiapepsin Exploiting Dynamic Combinatorial Chemistry

13:00 Lunch

15:00 Klaus Gerwert, Univ. Bochum, Germany
IR spectroscopy to study protein dynamics, proton transfer via protein-bound water

15:45 Andreas Winkler, MPI Heidelberg, Germany
Analysis of structural dynamics by H/D-exchange coupled to mass spectrometry [pdf]

16:30 Coffee

17:00 Gert Vriend, Univ. Nijmegen, Netherlands
GPCRs from 10 BC till 13 AD [ppt, mp4]

17:45 Andreas Plückthun, Univ. Zürich, Switzerland
Evolving stable GPCRs for drug screening and structural analysis

19:00 Dinner

20:00 Musical Intermezzo

Wednesday, March 26, 2014

9:00 David Swinney, Inst. Rare and Neglected Diseases, San Francisco, USA
The contribution of binding kinetics to the therapeutic effectiveness of Medicines

9:45 Markku Hämäläinen, GE Healthcare Bio-Sciences AB, Uppsala, Sweden
The importance of recognition and residence time of drug-target interactions in understanding drug efficacy and SAR [pdf]

10:30 Coffee

11:00 Johannes Schiebel, Univ. Marburg, Germany
Why similar ligands can exhibit very different binding kinetics

11:45 Wolfgang Haap, Roche, Basel, Switzerland
The impact of binding kinetics on compound safety and efficacy - Case studies: Factor Xa and Cathepsin S inhibitors

13:00 Lunch

15:00 Peter Tonge, State Univ. of New York, Stony Brook, USA
Using drug-target residence time to assess target vulnerability and to improve in vivo drug activity

15:45 Gisela Schnapp, Boehringer-Ingelheim, Biberach, Germany
Analysis of binding kinetics of DPPIV Inhibitors and its relationship to structure

16:30 Coffee

17:00 Gianni De Fabritiis, Universitat Pompeu Fabra,Barcelona, Spain
In-silico ligand binding assays: poses, affinities and kinetics

17:45 Andrea Cavalli, Univ. Bologna and Italian Institute of Technology, Italy
The full binding mechanism of a transition state analogue to purine nucleoside phosphorylase via molecular dynamics and machine learning [pdf]

19:00 Dinner

Then Round-table discussion

Thursday, March 26, 2014

9:00 Matthias Frech, Merck-Serono, Darmstadt, Germany
Biophysics To Drive Lead Discovery: Getting into kinetics and use it

9:45 Albert Pan, D.E. Shaw Research, New York, USA
Drug binding and subtype selectivity in G-protein-coupled receptors [pdf]

10:30 Coffee

11:00 Klaus Liedl, Univ. Innsbruck, Austria
Does Flexibility Control the Specificity of Protein-Protein and Protein-Drug Interfaces? [pdf]

11:45 Manfred Reetz, Univ. Marburg, Germany
Recent Developments in Directed Evolution of Stereoselective Enzymes

13:00 Lunch

14:00 End of Workshop

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