| SUNDAY |
| 2:00 pm - 9:00 pm | Arrival and Check-in |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | Structure-Based Design and Quantum Mechanics |
| Discussion Leader: Chris Lipinski (Pfizer) |
| 7:30 pm - 8:30 pm | Kenneth Merz (Penn State)
Quantum Mechanics in Drug Design and Discovery |
| 8:30 pm - 9:30 pm | Heather Carlson (University of Michigan)
Protein Flexibility and Drug Design: How to Hit a Moving Target |
| MONDAY |
| 7:30 am - 8:30 am | Breakfast |
| 8:30 am | Group Photo |
| 9:00 am - 12:30 pm | QSAR and Molecular Structure Descriptors |
| Discussion Leader: Gabriele Cruciani (Univ. di Perugia) |
| 9:00 am - 10:00 am | Lowell Hall (Eastern Nazarene College)
Structure Information and the Interpretation of QSAR Models
|
| 10:00 am - 10:30 am | Coffee Break |
| 10:30 am - 11:30 am | Curt Breneman (Rensselear Polytechnic Institute)
Molecular Property Descriptors with High Information Content for Producing Models with Chemisty-in/Chemistry-out
|
| 11:30 am - 12:30 pm | Tudor Oprea (University of New Mexico)
Navigating the Chemistry/Biology Space
|
| 12:30 pm | Lunch |
| 1:30 pm - 6:00 pm | Free Time |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | QSAR and Molecular Structure Descriptors II |
| Discussion Leader: Dan Ortwine (Pfizer) |
| 7:30 pm - 8:30 pm | Anthony Nicholls (OpenEye Scientific Software)
Steric and Electrostatic Shape: The Fundamental Parameters of Molecular Comparison |
| 8:30 pm - 9:30 pm | "Open mike" session - brief oral presentations of selected posters |
| TUESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Understanding ligand-receptor interactions |
| Discussion Leader: Brian Shoichet (Northwestern Univ.) |
| 9:00 am - 10:00 am | Hanneke Jansen (Chiron)
Magnet: an expert system for the analysis of docking results |
| 10:00 am - 10:30 am | Coffee Break |
| 10:30 am - 11:30 am | Charles Brooks (Scripps Research Institute)
Binding energy landscapes
|
| 11:30 am - 12:30 pm | Gerhard Klebe (Universität Marburg)
Structure-Based Lead Discovery by Docking, Scoring, and Optimization |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | Understanding ligand-receptor interactions II |
| Discussion Leader: Antonia doAmaral (Univ. de São Paulo) |
| 7:30 pm - 8:30 pm | Wendy Cornell (Novartis)
Application of the MM/GB-SA Method to Nuclear Receptors |
| 8:30 pm - 9:30 pm | "Open mike" session II - brief oral presentations of selected posters |
| WEDNESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | Modelling pharmacokinetics |
| Discussion Leader: Bill Egan (Vertex) |
| 9:00 am - 10:00 am | Mike Bolger (USC)
Computational Biopharmaceutics: In silico models for drug discovery, development, and regulation
|
| 10:00 am - 10:30 am | Coffee Break |
| 10:30 am - 11:30 am | Ulf Norinder (AstraZeneca)
Machine Learning Techniques in Drug Discovery |
| 11:30 am - 12:30 pm | Robert Pearlstein (Aventis)
A Chemist's View of the HERG Potassium Channel |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | Modelling toxicology |
| Discussion Leader: John Dearden (Liverpool John Moores Univ) |
| 7:30 pm - 8:30 pm | Greg Pearl (IBM)
Liability Modeling: Hepatotoxicity
|
| 8:30 pm - 9:30 pm | Marcel de Groot (Pfizer)
Predicting Metabolism Catalyzed by CYP2D6 and CYP2C9 |
| THURSDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | New methodologies |
| Discussion Leader: Hugo Kubinyi |
| 9:00 am - 10:00 am | Mic Lajiness (Pfizer)
Strategies for the Identification and Generation of Informative Compound Libraries |
| 10:00 am - 10:30 am | Coffee Break |
| 10:30 am - 11:30 am | Richard Lewis (Lilly)
Inverse QSAR and Automated Iterative Design
|
| 11:30 am - 12:30 pm | Bob Sheridan (Merck)
Mining Databases with Structures,
Activities, and Text |
| 12:30 pm | Lunch |
| 1:30 pm - 4:00 pm | Free Time |
| 4:00 pm - 6:00 pm | Poster Session |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | Structure-Based Design |
| Discussion Leader: Yvonne Martin (Abbott) |
| I.D. Kuntz (UCSF)
Docking Strategies for Library Design |
| FRIDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am | Depart |
