Sunday, August 3
Evening - Inverse QSAR and QSPR
- Chairman: Hugo Kubinyi
- Venkat Venkatasubramanian - "GENESYS: An Evolutionary Hybrid Framework for Computer-Aided Products Design"
- Dimitris Agrafiotis - "Systems and Methods for Designing Combinatorial Chemistry Experiments"
Monday, August 4
Morning - Pharmacophoric Patterns
- Chairman: Vincent van Geerestein
- Jordi Mestres - "Molecular Field-Based Similarity in Drug Design"
- Jon Mason - "3D Pharmacophores for Molecular Similarity and Diversity Applications"
- Hugo Villar - "Affinity Fingerprints and their use in Lead Discovery"
- POSTER SESSION I
Evening - Property Prediction
- Chairman: Kate Holloway
- Peter Jurs - "Prediction of Chemical Properties of Organic Compounds from Molecular Structure"
- Philip Howard - "Comprehensive QSARs for Environmental Physical Properties, Transport, and Degradation"
Tuesday, August 5
Morning - Structure-Activity Relationships
- Chairman: John Dearden
- Christopher Lipinski - "Drug Oral Absorption Problems: Computational Alerts to Potential Poor Solubility and Permeability"
- William Dunn - "A Solution to the 3D-QSAR Problem of Treating Flexible Molecules which can assume Multiple Receptor Alignments"
- Alex Tropsha - "Unity in Diversity: From QSAR to Combinatorial Chemistry"
- POSTER SESSION II
Evening - New Trends - I
- Chairman: Jeff Blaney
- Andy Rusinko - "SCAM: Statistical Classification of Activities of Molecules Using Recursive Partitioning"
- John Weinstein - "Information-Intensive Drug Discovery for Cancer: QSAR Analysis of 'p53-Inverse' Agents"
Wednesday, August 6
Morning - Membrane-Associated Phenomena
- Chairman: Peter Goodford
- Paul Nederkorn - "Signal Transduction via G-Protein-Coupled Receptors: Ternary Complexes as Secondary Proton Pumps and GTP Synthases"
- Terry Stouch - "Toward an Atomic-Level Understanding of Membrane Affinity: Molecular Dynamics Simulations of Solute/-Membrane Interactions"
- Leo Herbette - "Membrane Drug Design - Physical Chemical Model"
- POSTER SESSION III
Evening - Toxicology Prediction
- Chairman: Mark Johnson
- Doug Bristol - "Approaches to Predictive Toxicology and Toxicoinformatics"
- Gilda Loew - "Computer-Aided Assessment of Drug Toxicity Caused by Cytochrome P450 Metabolism and Inhibition"
Thursday, August 7
Morning - New Trends - II
- Chairman: Lisa Balbes
- Paul Mezey - "Accurate Electron Densities of Large Molecules: Applications to QShAR"
- Tim Clark - "Quantum QSAR - Docking, Pharmacophores, and Similarity"
- Don Abraham - "Intrinsic Activity at the Molecular Level"
- POSTER SESSION IV
Evening 'Wrap Up' Session
- Co-Chairmen: Herschel Weintraub and Gerry Maggiora
- Special Guest Speaker: Robert Pearlman - "Challenges in Computer-Aided Molecular Design"
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