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"