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Workshop "Learning from Individuals & Special Cases: From Chemical Probes and Receptors to Personalized Medicine"

(last update Feb-21-2012)

Monday, March 19, 2012

15:00 Opening and Introduction (Klebe)

15:15 William Jorgensen, Yale Univ., New Haven, USA
Drug Discovery Accelerated by Computational Methods

16:00 Francois Diederich, ETH Zürich, Switzerland
Molecular Recognition Studies with Biological Receptors

16:45 Coffee

17:15 Jonathan Essex, Univ. of Southampton, UK
Free Energy Calculations to Describe Protein-Ligand Complexes

18:00 Kenneth Merz, Univ. of Florida, USA
Making Docking/Scoring Calculations more Accurate via Error Analysis

19:00 Dinner

20:00 Poster Session

Tuesday, March 20, 2012

9:00 Nadine Schneider, Univ. Hamburg, Germany
Consistent Estimation of Hydrogen Bond and Dehydration Energy using the HYDE Scoring Function

9:45 Francesco Rao, Univ. Freiburg, Germany
The quest for biological water

10:30 Coffee

11:00 Adam Biela, Univ. Marburg, Germany
The Role of Water in Ligand-Protein Binding: A Comprehensive Study by Crystallography, Isothermal Titration Calorimetry and Computer Simulations

11:45 Jonathan Mason, Heptaris Cambridge, UK (&Lundbeck)
Prediction of Water Sites & Energetics in GPCRs (& Enzymes): A Perspective on Druggability and Ligand Design

13:00 Lunch

15:00 Stefan Güssregen, Sanofi-Aventis Deutschland GmbH, Germany
3D-QSAR based on Quantum-Chemical Molecular Fields: Towards an Improved Description of Halogen Interactions

15:45 Gerhard Wolber, Free Univ. of Berlin, Germany
Accuracy matters: A closer look at 3D pharmacophore perception and virtual screening

16:30 Coffee

17:00 Paul Mortenson, Astex, Cambridge, UK
Can Fragments Suggest Selective Leads for Structurally Related Targets?

17:45 Gregg Siegal, Zobio, Leiden, Netherlands
NMR and FBLD: From Fragment Screening of GPCRs to Rapid Structure Elucidation

19:00 Dinner

20:00 Musical Intermezzo: Jazz

Wednesday, March 21, 2012

9:00 Gebhard Schertler, ETH - PSI Zürich, Switzerland
Crystal Structures of GPCRs: Implication for the Activation Mechanism

9:45 Guillaume Lebon, Univ. of Cambridge, UK
Crystal structures and activation mechanism of the human adenosine A2A receptor

10:30 Coffee

11:00 Jan Steyaert, Univ. Brussels, Belgium
Nanobodies for the Structural Investigation of GPCR Transmembrane Signaling

11:45 Jana Selent, IMIM/UPF, Barcelona, Spain
Advances in Predicting G Protein-Coupled Receptor Complexes

13:00 Lunch

15:00 Gerhard Ecker, Univ. of Vienna, Austria
Drug Transporters - Structure, Function, and Modulation

15:45 Günther Wess, Helmholtz-Center Munich, Germany
Opportunities and Challenges for Personalized Medicine

16:30 Coffee

17:00 Manfred Jung, Univ. of Freiburg, Germany
Epigenetics: Chances for Drug Development

18:30 Dinner

Then Round-table discussion

Thursday, March 22, 2012

9:00 Wolfgang Sippl, Univ. of Halle, Germany
Docking and Virtual Screening for Epigenetics Targets

9:45 Zoe Cournia, Academy of Athens, Greece
MD simulations of the PI3Ka wild type and mutant forms: Drug Design and Aspects towards Personalized Medicine

10:30 Coffee

11:00 Chun-wa Chung, gsk, Stevenage, UK
Exploiting Epigenetic Bromodomains: From phenotypic to fragment based drug discovery

11:45 Stefan Knapp, Struct. Genomics Center, Univ. Oxford, UK
Bromodomains: a Family of Druggable Epigenetic Effector Domains

13:00 Lunch

14:00 End of Workshop

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