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Fourth European Workshop in Drug Design May 25 - June 01, 2003 Programme
During the sessions in Sala Bracci will be available a SGI Reality CenterTM including a graphics supercomputer SGI Onyx300 and a Barco stereoscopic projection system. Stereo capable applications on the Onyx will control the stereo projection system: the active stereo signal from the Onyx will be converted into passive stereo and sent to the pair of Barco SIM6 LCD projectors. People in the audience, wearing lightweight polarized eyewear, will perceive the stereo visualization and will be immersed in the virtual models and environments projected on the screen.
Sunday, May 25
16:00-19:00: registration 20:00: dinner
Monday 26
09:00-09:50: Anna Tramontano (University of Rome "La Sapienza", Italy): "Handle with care: model inside" 09:50-10:40: James P. Snyder (Emory University, USA): "Alzheimer's disease: structure & dynamics of amyloid fibrils" 10:40-11:00: coffee break 11:00-11:50: Andrew R. Leach (GSK, UK): "Virtual screening and library design in lead generation" 11:50-12:40: Johanna M. Jansen (Chiron Corporation, USA): "Analyzing high throughput docking results in drug discovery: applications of the expert system 'Magnet' " 13:00: lunch 14:30-18:00: case study 16:30-17:00: coffee break 19:30: dinner 21:00-22:00: Wine tasting in Certosa
Tuesday 27
09:00-09:50: Garland R. Marshall (Washington University, USA): "Scoring functions: the key to success (assuming you have the lock)" 09:50-10:40: Peter Goodford (UK):"Factors which influence ligand binding" 10:40-11:00: coffee break 11:00-11:50: Thierry Langer (University of Innsbruck, Austria): "High-throughput structure-based pharmacophore model generation for reverse in silico screening" 11:50-12:40: John J. Irwin (Northwestern University, USA): "Current research frontiers of molecular docking" 13:00: lunch 14:30-18:00: case study 16:30-17:00: coffee break 19:30: dinner
Wednesday 28
09:00-09:50: Hans-Dieter Hoeltje (University of Duesseldorf, Germany): "Modelling of G-Protein coupled receptors" 09:50-10:40: Gabriele Cruciani (University of Perugia, Italy): "In silico approaches for prediction of eADME and P450 mediated drug metabolism using Molecular Interaction Fields" 10:40-11:00: coffee break 11:00-11:50: Eric Martin (Chiron Corporation, USA): "Understanding contradictory claims about library design: an opinionated review" 11:50-12:40: Robert D. Clark (Tripos, USA): "OptDesign: a tool for balancing conflicting priorities in combinatorial library design" 13:00: lunch and free afternoon 20:00: Dinner in Siena (Piazza del Campo)
Thursday 29
09:00-09:50: Gerd Folkers (ETH Zurich, Switzerland): "Correlation of biophysical experiments and molecular design" 09:50-10:40: Wolfgang Guba (F. Hoffmann-La Roche, Switzerland): "From hit to lead: computational chemistry as an integral component of lead generation" 10:40-11:00: coffee break 11:00-11:50: Chris M.W. Ho (Drug Design Methodologies, USA): "RACHEL: a new tool for structure-based lead optimization" 11:50-12:40: Regine S. Bohacek (Boston De Novo Design, USA): "De Novo Design of Potent Ligands" 13:00: lunch 14:30-18:00: case study 16:30-17:00: coffee break 19:30: dinner 21:00-22:00: To be defined
Friday 30
09:00-09:50: Hugo Kubinyi (Germany): "Virtual screening. Problems and success stories" 09:50-10:40: Adriano Martinelli (University of Pisa, Italy): "Molecular modeling of metalloproteins" 10:40-11:00: coffee break 11:00-11:50: Hugues-Olivier Bertrand (Accelrys, USA): "Molecular determinants involved in odorant receptor 5.24 (OR 5.24) agonist activity" 11:50-12:40: Martin Hilgeman(SGI, USA): "Visualisation and computational strategy to improve Drug Design" 13:00: lunch 14:30-18:00: case study 16:30-17:00: coffee break 20:00: Social dinner
Saturday 31
09:00-09:50: Gennady Verkhivker (Pfizer, USA): "Computational engineering of protein-protein interfaces for structure-based drug design: from detecting binding sites and identifying hot spots on protein surfaces to designing novel inhibitor scaffolds and specificities" 09:50-10:40: Susan McGovern (Northwestern University, USA): "Identification and prediction of promiscuous hits, leads and drugs" 10:40-11:00: coffee break 11:00-11:50: Pavel Pospisil(ETH Zurich, Switzerland): "Advanced virtual docking: the issue of tautomers" 13:00: lunch 14:30-18:00: case study, attendees reports and discussions 16:30-17:00: coffee break 19:30: dinner
Sunday, June 1
9:00-11:30: attendees reports and discussions 13:00: lunch -----------------------------------------------
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