SUNDAY |
2:00 pm - 11:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | Protein-Protein Interface Inhibitors |
| Discussion Leader: Kate Holloway (Merck) |
7:40 pm - 8:20 pm | Lynne Regan (Yale) "Small molecule inhibitors of protein-protein interactions" |
8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | Shaomeng Wang (U. Michigan) "Computational approaches for the design and discovery of potent small-molecule inhibitors of the MDM2-p53 interaction" |
9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Chemical Information & Target ID I |
| Discussion Leader: Tudor Oprea (U. New Mexico) |
9:00 am - 9:45 am | Peter Willett (U. Sheffield) "Similarity & machine-learning methods for ligand-based virtual screening" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee Break / Group Photo |
10:30 am - 11:15 am | Bobby Glenn (U. Cambridge) "Extending fingerprints to protein-Ligand interactions: Binding similarity and Bioisosterism" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:30 pm | Open Mike Session (12x5 minute talks by poster presenters) |
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 | Chemical Information & Target ID II |
| Discussion Leader: Michal Vieth (Lilly) |
7:30 pm - 8:15 pm | Paul Clemons (Broad Institute) "Profiling small molecules, cell states, and assay measurements using the scoring system underlying ChemBank" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:15 pm | Andrew Hopkins (Pfizer) "Designer Polypharmacolgy: application of chemogenomics databases to network biology" |
9:15 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Fragment Based Discovery |
| Discussion Leader: Lakshmi Narasimhan (Pfizer) |
9:00 am - 9:45 am | Gerhard Klebe (U. Marburg) "TBA" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:15 am | Phillip Hadjuk (Abbott) "Protein-Ligand Interactions: Lessons from a Decade of NMR-Based Screening" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Mike Hann (GSK) "Creating space for drug discovery by understanding the complexity of the space" |
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 |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | New Advances in ADME |
| Discussion Leader: Dan Ortwine (Pfizer) |
7:30 pm - 8:30 pm | Open Mike Session (12x5 minute talks by poster presenters) |
8:30 pm - 9:15 pm | Franco Lombardo (Novartis) "The Orderly Prediction of Volume of Distribution in Human via a Random Forest Model" |
9:15 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Binding Affinity and Flexibility |
| Discussion Leader: Anthony Nichols (OpenEye) |
9:00 am - 9:45 am | Mike Gilson (U. Maryland) "Molecular Flexibility and Configurational Entropy" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:15 am | Arieh Warshel (USC) "How much can we really learn form transition state analogues about real transition states" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Ivet Bahar (U. Pittsburgh) "Intrinsic motions of proteins and their role in substrate binding" |
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 |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| (Nominations for the next Vice Chair) |
7:30 pm - 9:30 pm | Advances in Membrane Proteins Structures |
| Discussion Leader: Jenny Krumrine (AZ) |
7:30 pm - 8:15 pm | Robert Stroud (UCSF) "Facing the Wall in Drug Design" |
8:15 pm - 8:30 pm | Discussion |
8:30 pm - 9:15 pm | Krzysztof Palczewski (Case Western) "Rhodopsin as a model of G protein coupled receptors" |
9:15 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Docking and Scoring |
| Discussion Leader: Gerhard Klebe (U. Marburg) |
9:00 am - 9:45 am | Ruben Abagyan (Scripps) "Induced fit in ligand docking" |
9:45 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:15 am | Matt Jacobson (UCSF) "Improving the robustness of docking against homology models and flexible receptors" |
11:15 am - 11:30 am | Discussion |
11:30 am - 12:15 pm | Marcel Verdonk (Astex) "Validation & application of molecular docking methods for fragment-based drug discovery" |
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 |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| (Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair) |
8:00 pm - 9:30 pm | Keynote |
| Discussion Leader: Richard Lewis (Novartis) |
8.00 pm - 8.30 pm | Yvonne Martin (ex Abbott) |
8:30 pm - 9:15 pm | Bill Jorgensen (Yale) "FEP-Guided Lead Optimization of anti-HIV Agents" |
9:15 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |