SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in (Office Closed 6:00 pm - 7:00 pm) |
6:00 pm | Dinner |
7:30 pm - 7:45 pm | Introductory Comments by GRC Site Staff / Welcome by the GRC Conference Chair |
7:45 pm - 9:30 pm | Case Studies in Drug Design I: Elaborating Fragments |
| Discussion Leader: Catherine E. Peishoff (GSK, Collegeville, PA, USA) |
7:45 pm - 8:00 pm | Introduction by the discussion leader |
8:00 pm - 8:30 pm | Nicolas Foloppe (Vernalis, Cambridge, UK)
"Structure-based Discovery and Elaboration of Inhibitors of the Chk1 Kinase: From Fragment to a Candidate Series" |
8:30 pm - 8:45 pm | Discussion |
8:45 pm - 9:15 pm | Gianni Chessari (Astex, Cambridge, UK)
"Progression of Fragment Hits into Lead Molecules" |
9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Case Studies in Drug Design II: What Works, What Doesn't? |
| Discussion Leader: Catherine E. Peishoff (GSK, Collegeville, PA, USA) |
9:00 am - 9:25 am | Georgia McGaughey (Merck, West Point, USA)
"Conformational Studies of Small Molecules and Applications to Lead Optimization" |
9:25 am - 9:35 am | Discussion |
9:35 am - 10:00 am | Veer Shanmugasundaram (Pfizer, Groton, USA)
"A Tale of Two Receptors - On AR, ER and Targeting Switches in NHRs" |
10:00 am - 10:10 am | Discussion |
10:10 am - 10:40 am | Group Photo / Coffee Break |
10:40 am - 11:05 am | Pascal Furet (Novartis, Basel, Switzerland)
"Structure-based Design of a New Class of Potent Non Peptide Inhibitors of the p53-MDM2 Interaction" |
11:05 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Kaushik Raha (GSK, Collegeville, USA)
"Structure-based Design of a Potent Inhibitor of Pi3K Alpha" |
11:40 am - 11:50 am | Discussion |
11:50 am - 12:15 pm | Scott Bembenek (Johnson & Johnson, San Diego, USA)
"Computer-Aided Drug Discovery of HIF Prolyl Hydroxylase Inhibitors for the Treatment of Anemia" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session I |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Prediction of ADMET Properties I |
| Discussion Leader: Pat Walters (Vertex, Cambridge, USA) |
7:30 pm - 7:40 pm | Introduction by the discussion leader |
7:40 pm - 8:20 pm | Nigel Greene (Pfizer, Groton, USA)
"Combining Physicochemical Properties and In Vitro Assays to Predict In Vivo Outcomes" |
8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | Holger Fischer (Roche, Basel, Switzerland)
"Designing Drug Like Molecules: Impact of a Holistic Data Analysis Approach in Drug Discovery" |
9:15 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | The State of the Art of Calculating Protein-Ligand Interactions |
| Discussion Leader: Ajay Jain (UCSF, San Francisco, USA) |
9:00 am - 9:15 am | Introduction by the discussion leader |
9:15 am - 9:55 am | Neil Taylor (Desert Scientific, Sydney, Australia)
"An Exploration of Network Hotspots and Cooperativity in Protein-Ligand Recognition" |
9:55 am - 10:10 am | Discussion |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:20 am | Jonathan Essex (University of Southampton, UK)
"Rigorous Free Energy Calculations in Drug Discovery: What Can they Really Do?" |
11:20 am - 11:35 am | Discussion |
11:35 am - 12:15 pm | Demetri Moustakas (AstraZeneca R&D Boston)
"Towards a Single-point Estimate of the Binding Free Energy" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Prediction of ADMET Properties II |
| Discussion Leader: Pat Walters (Vertex, Cambridge, USA) |
7:30 pm - 8:10 pm | Chihae Yang (Altamira LLC, Columbus, OH, USA)
"Leveraging the Past to Jump Start the Future: Using a Computational Battery of Methods for Toxicity Assessment" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Scott Boyer (AstraZeneca, Gothenburg, Sweden)
"The Reality of Using Computational Tools to Reduce Safety Risk" |
9:10 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:30 am | New Structures, New Insights: G Protein-Coupled Receptors |
| Discussion Leader: Brian Shoichet (UCSF, San Francisco, USA) |
9:00 am - 9:10 am | Introduction by the discussion leader |
9:10 am - 9:50 am | Gebhard Schertler (Paul-Scherrer-Institute, Switzerland)
"Structure of Inactive and Active G Protein-Coupled Receptors: Implication for Activation and Ligand Binding" |
9:50 am - 10:05 am | Discussion |
10:05 am - 10:35 am | Coffee Break |
10:35 am - 11:15 am | Stefano Costanzi (NIH, Bethesda, USA)
"G Protein-Coupled Receptors: Structural Modeling and Computer-Aided Ligand Discovery" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:30 pm | Open Mic Session |
| 5 minute talks by poster presenters |
| Discussion Leader: Daniel Ortwine (Genentech, South San Francisco, USA) |
|
- Michael Betz (Philipps-University Marburg, Germany)
"Prediction and Scoring of Water Molecule Networks in the Protein-Ligand Interface"
- John D. Chodera (University of California Berkeley, USA)
"Critical Assessment of Errors in Isothermal Titration Calorimetry and Evidence for Entropy-Enthalpy Compensation in Ligand Binding"
- David R. Hall (Boston University, USA)
"Structural Conservation of Druggable Hot Spots in Protein-Protein Interfaces"
- Nadine Schneider (Hamburg University, Germany)
"HYDEing the False Positives - Scoring for Lead Optimization"
- Felix Gut (Philipps-University Marburg, Germany)
"Are Experimentally Obtained Fragments really Placed in Calculated Local Energy Minima?"
- Lars Ruddigkeit (University of Berne, Switzerland)
"More than 230 Billion Molecules for Virtual Screening in the Chemical Universe Database GDB-17"
- Christian Laggner (UCSF, San Francisco, USA)
"Chemical Informatics and Target Identification in a Zebrafish Phenotypic Screen"
- Samy Meroueh (Indiana University School of Medicine, USA)
"Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation"
- Folasade M. Olajuyigbe (Federal University of Technology, Nigeria)
"Triggering reactions in crystals of HIV-1 protease"
- Falgun Shah (University of Mississippi, USA)
"Designing Reversible, Non-Peptidic and Selective Inhibitors of Falcipain, Cysteine Protease of Malaria Parasite Plasmodium Falciparum"
|
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session II |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair |
7:30 pm - 9:30 pm | Prediction of Small Molecule Crystal Structures |
| Discussion Leader: Georgia McGaughey (Merck, West Point, USA) |
7:30 pm - 7:40 pm | Introduction by the discussion leader |
7:40 pm - 8:20 pm | Marcus Neumann (Avantgarde Pharmaceuticals, Freiburg, Germany)
"Tailor-made Force Fields - From Crystal Structure Prediction to Drug Discovery Applications" |
8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | Colin Groom (Cambridge Crystallographic Data Center, Cambridge, UK)
"Applying the Knowledge Derived from Half a Million Small Molecule Crystal Structures" |
9:15 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Protein Design |
| Discussion Leader: Karyn O'Neil (Johnson & Johnson Ventures, King of Prussia, USA) |
9:00 am - 9:15 am | Introduction by the discussion leader |
9:15 am - 9:55 am | Bill deGrado (University of Pennsylvania, Philadelphia, USA)
"Substrate and Function-Directed Design of Proteins and Peptide Assemblies" |
9:55 am - 10:10 am | Discussion |
10:10 am - 10:40 am | Coffee Break |
10:40 am - 11:20 am | James Fraser (UCSF, San Francisco, USA)
"Some like it hot: accessing and designing protein conformational ensembles using room temperature X-ray crystallography" |
11:20 am - 11:35 am | Discussion |
11:35 am - 12:15 pm | Brian Kuhlman (University of North Carolina, Chapel Hill, USA)
"Computational Design of Protein Interfaces and Switches" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 6:00 pm | Free Time |
6:00 pm | Dinner |
7:30 pm - 9:00 pm | Keynote Session |
| Discussion Leader: Brian Kuhlman (University of North Carolina, Chapel Hill, USA) |
7:30 pm - 8:30 pm | Jim Wells (UCSF, San Francisco, USA)
"Turning Enzymes ON with Small Molecules" |
8:30 pm - 9:00 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |