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 - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | Success Stories from Drug Design |
| Discussion Leader: Hugo Kubinyi (Univ. Heidelberg, Germany) |
7:40 pm - 8:20 pm | Jay Pandit (Pfizer, Groton, USA)
"The PDE-family" |
8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | Sandra Cowan-Jacob (Novartis, Basel, Switzerland)
"Structural Biology of Abl kinase: discovering drugs to overcome imatinib resistance in chronic myelogenous leukemia" |
9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:30 am | The Ribosome as a Drug Target |
| Discussion Leader: Holger Gohlke (Univ. Düsseldorf, Germany) |
9:00 am - 9:40 am | Tom Steitz (Yale-Univ., New Haven, USA)
"Targeting the Ribosom" |
9:40 am - 10:00 am | Discussion |
10:00 am | Coffee Break / Group Photo |
10:30 am - 11:10 am | Erin Duffy (Rib-X, New Haven, USA)
"Development of clinical candidates for RNAs" |
11:10 am - 11:30 am | Discussion |
11:30 am - 12:30 pm | Open Mic Session (5 minute talks by poster presenters) |
11:30 am - 11:35 am | David Case (Rutgers University) "Implicit Solvent Rescoring in Ligand-Receptor Docking" |
11:35 am - 11:40 am | Jindrich Fanfrlik (UOCHB) "Protein-Ligand Scoring: A Challenge For Semiempirical Quantum Chemical Methods" |
11:40 am - 11:45 am | Rafaela Ferreira (University of California, San Francisco) "Docking vs. Screening against Cruzain" |
11:45 am - 11:50 am | Xinjun Hou (Pfizer) "Beyond Rule of Five: A CNS Multi Parameter Optimization (MPO) Tool" |
11:50 am - 11:55 am | John Irwin (UCSF) "Are automatic docking screens feasible?" |
11:55 am - 12:00 pm | Hiqmet Kamberaj (University of Minnesota) "Computational Alanine Scanning of the BLIP/TEM-1 complex" |
12:00 pm - 12:05 pm | Peter Kolb (University of California, San Francisco) "Structure-based discovery of beta2-adrenergic receptor ligands" |
12:05 pm - 12:10 pm | Dmytro Kozakov (Boston University) "Prediction of druggable hotspots on PPI interfaces using FTMap algorithm" |
12:10 pm - 12:15 pm | Michael Lajiness (Eli Lilly & Company) "Mobius: Integrating Information to support Small Molecule Drug Discovery" |
12:15 pm - 12:20 pm | Melissa Landon (Brandeis University) "Identification of stabilizing agents of Uch-L1 by structure-based strategies" |
12:20 pm - 12:25 pm | Klaus Liedl (University of Innsbruck) "Prediction of Entropy Relying on Phase Space Inhomogeneities" |
12:25 pm - 12:30 pm | Samy Meroueh (Indiana University School of Medicine) "Computational design of urokinase receptor modulators" |
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 | RNA and Aptamers in Drug Research |
| Discussion Leader: Jennifer Krumrine (AstraZeneca) |
7:30 pm - 8:10 pm | Kevin Sanbonmatsu (Los Alamos National Laboratory, New Mexico, USA)
"Drug landing zones on the ribosome: non-specific binding and stochastic gating in the decoding center" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Thomas Hermann (UCSD, San Diego, USA)
"RNA as a drug target" |
9:10 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Thermodynamics and Ligand Binding |
| Discussion Leader: Jeremy Tame (Yokohama City University, Japan) |
9:00 am - 9:40 am | John Ladbury (Houston, Texas, USA)
"Thermodynamic input to drug development: false panacea or pipeline dream?" |
9:40 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Steve Homans (Univ. of Leeds, UK)
"Thermodynamic Decomposition - What can it tell us about the driving forces for ligand binding?" |
11:10 am - 11:30 am | Discussion |
11:30 am - 12:10 pm | Glyn Williams (Astex, Cambridge, UK)
"Exploring Chemical and Thermodynamic Space Using Fragments" |
12:10 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 - 8:30 pm | Selectivity and Residence Time |
| Discussion Leader: Katharine Holloway (Merck, USA) |
7:30 pm - 8:10 pm | Helena Danielson (Univ. of Uppsala, Sweden)
"SPR biosensor generated interaction kinetic data for identification and design of leads: Applications to HIV drug discovery" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:30 pm | Open Mic Session (5 minute talks by poster presenters) |
8:30 pm - 8:35 pm | Prasenjit Mukherjee (Novartis Institute of Biomedical Research) "Surrogate Autoshim and Profile QSAR: Two predictive methods for early lead discovery" |
8:35 pm - 8:40 pm | Noel O'Boyle (Cambridge Crystallographic Data Centre) "Why multiple scoring functions can improve docking performance" |
8:40 pm - 8:45 pm | John Overington (EMBL-EBI) "ChEMBL - Large-scale Open Access Data for Drug Discovery" |
8:45 pm - 8:50 pm | Olli Pentikainen (University of Jyvaskyla) "Protein structure-based shape comparison in ligand discovery" |
8:50 pm - 8:55 pm | Patrik Rydberg (University of Copenhagen) "Fast Prediction of Cytochrome P450 Mediated Drug Metabolism" |
8:55 pm - 9:00 pm | Jochen Schlosser (University of Hamburg) "TrixX BMI and the Economy of Time: Index-Driven Structure-Based Lead Identification" |
9:00 pm - 9:05 pm | Katherine Shaw (University of Bristol) "Developing QM/MM methods for binding free energy predictions" |
9:05 pm - 9:10 pm | Yao Shen (University of Notre Dame) "Targeting the type II fatty acid synthetic pathway - Design of new antibiotics" |
9:10 pm - 9:15 pm | Katrin Spiegel (Novartis) "Boosting enrichment factors via induced fit ensemble docking" |
9:15 pm - 9:20 pm | Gudrun Spitzer (University of Innsbruck) "Shape based Screening and Thermodynamic Characterization of Minor Groove Ligands" |
9:20 pm - 9:25 pm | Olaf Wiest (University of Notre Dame) "CAMD Studies of HDAC Inhibitors" |
9:25 pm - 9:30 pm | Anthony Nichols (Openeye Inc.) "A Community Structure-Activity Resource" |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Merging Chemical and Biological Space |
| Discussion Leader: Ruben Abagyan (Scripps, San Diego) |
9:00 am - 9:40 am | Jean-Louis Reymond (Univ. of Berne, Switzerland)
"What is contained in chemical space" |
9:40 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Christine Orengo (Univ. London, UK)
"Predicting functional families and functional networks to identify putative drug targets" |
11:10 am - 11:30 am | Discussion |
11:30 am - 12:10 pm | Jordi Mestres (MIMI, University Pompeu Fabra, Spain)
"Drug polypharmacology in complex diseases" |
12:10 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 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 | Protein Networks and Systems Biology |
| Discussion Leader: Tanja Kortemme (UCSF, San Francisco, USA) |
7:30 pm - 8:10 pm | Hans-Werner Mewes (TU München, Germany)
"Systems Biology as a Paradigm for Therapy and Drug Development" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Patrick Aloy (Barcelona Science Park, Spain)
"Protein interaction specificity: Using 3D structures to unveil compensatory effects in protein interaction networks" |
9:10 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Electrostatics as a Major Obstacle in Computational Drug Design |
| Discussion Leader: Curt Breneman (Rensselaer Polytech. Inst., USA) |
9:00 am - 9:40 am | Jens-Eric Nielsen (Univ. of Dublin, Ireland)
"The perturbation of pKa values in proteins and protein-ligand complexes" |
9:40 am - 10:00 am | Discussion |
10:00 am | Coffee Break |
10:30 am - 11:10 am | Thomas Simonson (Ecole Polytechnique, Dept of Biology, Paris, France)
"Probing charge interactions with free energy simulations?" |
11:10 am - 11:30 am | Discussion |
11:30 am - 12:10 pm | Jay W. Ponder (Washington Univ., St. Louis, USA)
"Charge Models and Polarizable Force Fields for Protein-Ligands Complexes" |
12:10 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 II |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Keynote: Water as a Major Obstacle in Computational Drug Design |
| Discussion Leader: Kathryn Loving (Schrodinger, Inc., New York, USA) |
7:30 pm - 8:10 pm | Gerhard Hummer (National Institutes of Health, Bethesda, USA)
"The role of water in protein-ligand binding" |
8:10 pm - 8:30 pm | Discussion |
8:30 pm - 9:10 pm | Ken Dill (UCSF, San Francisco, USA)
"Towards improved computational models of water" |
9:10 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Depart |