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Fifth European Workshop in Drug Design May 29-June 5, 2005 - Certosa di Pontignano, Siena (Italy) Programme
Sunday, May 29
16:00-19:00: registration 19:00: Welcome 19:30: dinner
Monday 30
09:00-09:50: Stephen Hanessian (Université de Montréal, Canada): “Man, machine and heuristics in synthesis planning” 09:50-10:40: Hugo Kubinyi (Germany): “Chemogenomics in Drug Discovery” 10:40-11:00: coffee break 11:00-11:50: Anna Tramontano (University of Rome "La Sapienza", Italy): “Protein structure prediction” 11:50-12:40: Franco Lombardo (Pfizer, USA): “A (brief) Discussion of Computational ADME” 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 31
09:00-09:50: Peter Goodford (University of Oxford, UK): “How and why Ligands bind” 09:50-10:40: Rebecca Wade (EML Research, Germany): “Estimation of protein-ligand binding affinity and specificity” 10:40-11:00: coffee break 11:00-11:50: Thierry Langer (University of Innsbruck, Austria): “Pharmacophore-based Affinity Profiling: A Concept for Addressing Selectivity Issues in Drug Design” 11:50-12:40: Andreas Klamt (Cosmologic, Germany): “COSMO-RS: “From quantum chemistry to drug solubility, pKa, physiological partitioning, and drug similarity” 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
Wednesday, June 1
09:00-09:50 James P. Snyder (Emory University, USA): “Virtual Fusion Inhibitors” 09:50-10:40: Robert D. Clark (Tripos, USA): “Non-parametric Methods for Identifying the Robust QSAR Models” 10:40-11:00: coffee break 11:00-11:50: Eric Martin (Chiron Corporation, USA): “Ab Initio Conformational Analysis Of Melanocortin Agonists” 11:50-12:40: Wolfgang Sippl (University of Halle, Germany): “Simulation and Analysis of Protein Structure and Function the Constitutive Androstane Receptor” 13:00: lunch 14:00-20:00: free afternoon 20:00: Dinner in Siena (Piazza del Campo)
Thursday 2
09:00-09:50: David Livingstone (Chemquest, UK): “Molecular beauty is but skin deep” 09:50-10:40: Hanneke Jansen (Chiron Corp., USA): “Target bias in virtual screening: you get what you ask for” 10:40-11:00: coffee break 11:00-11:50: Paolo Carloni (International School of Advanced Studies, Italy): “Ligand binding to biomolecules explored by molecular simulation” 11:50-12:40: Vladimir A. Palyulin (Moscow State University, Russia): “Design and Generation of active structures. Molecular field Topology Analysis (MFTA)” 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 3
09:00-09:50: Gabriele Cruciani (University of Perugia, Italy): “Molecular Interaction Fields. Applications in Drug Discovery and ADME Prediction” 09:50-10:40: Wolfram Altenhofen (Chemical Computing Group, Germany): “Structure- and Ligand-Based Design using MOE. A Case Study” 10:40-11:00: coffee break 11:00-11:50: Hugues-Olivier Bertrand (Accelrys, USA): “Virtual Screening Workflow Development Guided by the ‘Receiver Operating Characteristic’ Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4” 11:50-12:40: Hanoch Senderowitz (Predix Pharmaceuticals, Israel): “QSPR Models in Lead Discovery and Lead Optimization” 13:00: lunch 14:30-18:00: case study 16:30-17:00: coffee break 20:00: Social dinner
Saturday 4
9:00-9:50: Martin Noble (University of Oxford, UK): “GRID-hydrophobicity at molecular surfaces: a useful tool in the analysis and prediction of molecular–recognition events” 9:50-10:40: Rino Ragno (University of Rome “La Sapienza” – Italy): “HDACI: Design of New Inhibitors Through Molecular Modeling and Classical Medicinal Chemistry Approaches” 10:40-11:00: coffee break 11:00-11:50: Eric Werner (Cellnomica Inc.): “A research paradigm for systems and natural biology: integrating in vivo and in silico modeling methodologies for minimal multicellular systems in drug discovery” 11:50-12:15: Stefano Alcaro (Università di Catanzaro): “Computational approaches in the drug design of DNA cross-linking agents” 13:00: lunch 14:30-18:00: case study, attendees’ reports and discussions 16:30-17:00: coffee break 19:30: dinner
Sunday, 5
9:00-11:30: attendees’ reports and discussions 13:00: lunch
With the purpose to stimulate helpful discussions, attendees are invited to present in poster format their own research results. Posters will be set up on Monday and will remain exposed until Sunday
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