| SUNDAY |
| 2:00 pm - 9:00 pm | Arrival and Check-in |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | SCORING DOCKING POSES |
| Discussion Leader: Michal Vieth (Lilly) |
| 7:30 pm - 8:30 pm | Chris Murray (Astex Technology)
"The Challenges Facing Virtual Screening and Docking" |
| 8:30 pm - 9:30 pm | Arthur Doweyko (Bristol-Myers Squibb)
"Host/guest Complexation and the Hydrophobic Effect Using a Simple Solvent with Simple Properties" |
| MONDAY |
| 7:30 am - 8:30 am | Breakfast |
| 8:30 am | Photo |
| 9:00 am - 12:30 pm | CHEMINFORMATICS I |
| Discussion Leader: Michael Lajiness (Lilly) |
| 9:00 am - 10:00 am | Gavin Harper (GlaxoSmithKline)
"New Methods for Extracting Knowledge from HTS Data" |
| 10:00 am | Coffee Break |
| 10:30 am - 11:30 am | Christian Parker (Novartis)
"Data mining or Hypothesis Dredging?" |
| 11:30 am - 12:30 pm | Mark Mackey (Cresset Biomolecular Discovery)
"Field Sampling as a 3D Molecular Similarity Metric" |
| 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 | CHEMINFORMATICS II |
| Discussion Leader: Dan Ortwine (Pfizer) |
| 7:30 pm - 8:30 pm | Nicole Kratochwil (Roche)
"Plasma protein binding of drugs: 100 years of study - accurate prediction?" |
| 8:30 pm - 9:30 pm | Open Mike Session |
| Mohammad Afshar (Ariana Pharma)
Multiparametric optimisation using novel rule based artificial inteligence technology |
| Julen Oyarzabal (Johnson & Johnson)
Navigating MedChem Space: Key for Multi-Factorial Optimization in Drug Discovery |
| Yaoqi Zhou (SUNY Buffalo)
Template-based Protein Structure Prediction by SPARKS 2 and SP3 |
| David Harriman (University of New Brunswick)
Rational Design of Organocatalysts |
| William Rockey (University of Iowa)
Rapid computational identification of the targets of protein kinase inhibitors |
| Alan Graves (UCSF)
Pushing the boundaries of virtual high throughput screening with a database of small molecule decoys |
| Jufang Shan (St. Jude)
Identification of Non-peptide Inhibitor of the Dishevelled PDZ domain |
| Matthias Zentgraf (Philipps University Marburg)
Thermodynamic characterization of Aldose Reductase inhibitors by comparative MD simulations |
| Veerabahu Shanmugasundaram (Pfizer)
Stucture-based Design of Inhibitors Specific for BACE |
| TUESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | ENERGETICS OF MOLECULAR RECOGNITION |
| Discussion Leader: Jenny Krumrine (7TM Pharma) |
| 9:00 am - 10:00 am | Ernesto Freire (Johns Hopkins University)
"Thermodynamic Approaches in Drug Design: High Affinity, Selectivity, Adaptability" |
| 10:00 am | Coffee Break |
| 10:30 am - 11:30 am | Tanja Kortemme (University of California San Francisco)
"Challenges in Prediction and Design of Protein-Protein Interaction Specificity" |
| 11:30 am - 12:30 pm | Adrian Elcock (University of Iowa)
"The Joys of Using Really Crude Energy Functions for Describing Protein-Protein and Ligand-Receptor Interactions" |
| 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 GPCRS |
| Discussion Leader: Antonia do Amaral (University of Sao Paola) |
| 7:30 pm - 8:30 pm | Kristin Meagher (University of Michigan)
"Recent Advances in Using Multiple Protein Structures for Drug Discovery" |
| 8:30 pm - 9:30 pm | Open Mike Session |
| Holger Fischer (Hoffmann-La Roche)
Permeation of permanently charged molecules through biomembranes - influence of physico-chemical properties |
| Ismael Zamora (Pompeu Fabra University)
The integration of modeling tools in Scaffold Hopping |
| Michael Shirts (Columbia University)
Directly computing the free energy of binding of ligands to FKBP12 |
| James Woolven (GlaxoSmith Kline)
Exploration of Methods to Simplify use of Free Energy Calculations for Prediction of Relative Binding Affinity amongst a Congeneric Series of Ligands to a Protein of known 3D Structure |
| Rebecca Perlow-Poehnelt (Merck)
Applications of multi-molecule superposition using ESEAL |
| Anna Linusson (Umea University)
Statistical experimental design of docking parameters for optimised ranking of docking poses towards the bioactive conformation |
| Gyorgy Keseru (Gedeon Richter)
An effective virtual screening protocol for beta-secretase (BACE1) |
| Katrin Silber (Philipps-University Marburg)
A Fragment-based Screening Approach to detect Metalloproteinase Inhibitors |
| Jeffrey Sutherland (Lilly)
Development of a knowledge-based scoring function using pharmacophores |
| Daniel Severance (Kalypsys)
Pharmacophore models based on minimal pharmacophores |
| WEDNESDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | PROTEIN MODELLING |
| Discussion Leader: Brian Shoichet (University of California San Francisco) |
| 9:00 am - 10:00 am | Holger Gohlke (J.W. Goethe University)
"Modeling Macromolecular Flexibility and Plasticity" |
| 10:00 am | Coffee Break |
| 10:30 am - 11:30 am | Andrej Sali (University of California San Francisco)
"Modeling the Structures of Proteins and Macromolecular Assemblies" |
| 11:30 am - 12:30 pm | Nico P.E. Vermeulen (Vrije Universiteit)
"In silico prediction of drug binding and metabolism by Cytochromes P450 as a tool for compound selection" |
| 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 | NEW TECHNOLOGIES |
| Discussion Leader: Bill Egan (Novartis) |
| 7:30 pm - 8:30 pm | Val Gillet (University of Sheffield)
"Generating Pharmacophore Hypotheses Using Multiobjective Optimisation Techniques" |
| 8:30 pm - 9:30 pm | Robert Clark (Tripos)
"Fishing in Molecular Haystacks" |
| THURSDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am - 12:30 pm | DATA MINING |
| Discussion Leader: Thomas Fox (Boehringer Ingelheim) |
| 9:00 am - 10:00 am | Jon Mason (Pfizer)
"Compound-Activity-Property-Target Relationships: A Cheminformatic-Chemogenomic Tour" |
| 10:00 am | Coffee Break |
| 10:30 am - 11:30 am | Nicholas Froloff (Cerep)
"The BioPrint pharmaco-informatics platform: a large profile database for the development of relevant predictive models" |
| 11:30 am - 12:30 pm | Andrew Good (BMS)
"Illusions beyond the realms of QSAR: Analysis of Validation Protocols from Virtual Screening Enrichment to Drug-likeness Modeling" |
| 12:30 pm | Lunch |
| 1:30 pm - 6:00 pm | Free Time |
| 6:00 pm | Dinner |
| 7:30 pm - 9:30 pm | STATE OF THE NATION |
| Discussion Leader: Tudor Oprea (University of New Mexico) |
| 7:30 pm - 9:30 pm | Garland Marshall (Washington University)
"Controlling Entropy - The Key to Protein Engineering" |
| FRIDAY |
| 7:30 am - 8:30 am | Breakfast |
| 9:00 am | Depart |
