Sunday |
2:00 pm - 9:00 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 | Designing for Polypharmacology |
| Discussion Leader: Rajarshi Guha (National Center for Advancing Translational Sciences, NIH, USA) |
7:40 pm - 7:45 pm | Introduction by Discussion Leader |
7:45 pm - 8:15 pm | Richard Bickerton (Ex Scientia, United Kingdom) "Polypharmacology: Designing with Darwin" |
8:15 pm - 8:25 pm | Discussion |
8:25 pm - 8:50 pm | Lei Xie (Hunter College, The City University of New York, USA) "Towards Precision Medicine by Integrating Big Data Analytics and Mechanism-Based Modeling" |
8:50 pm - 8:55 pm | Discussion |
8:55 pm - 9:25 pm | Shuxing Zhang (University of Texas MD Anderson Cancer Center, USA) "Developing Dedicated Databases and Approaches for Drug Repurposing and Multi-Targeting Agent Design" |
9:25 pm - 9:30 pm | Discussion |
Monday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Open Source and Open Science / Using Kinetics in Drug Design |
| Discussion Leaders: Greg Landrum (Novartis Institutes for Biomedical Research, Switzerland) and Jose Duca (Novartis, USA) |
9:00 am - 9:10 am | Introduction by Discussion Leader |
9:10 am - 9:30 am | Matthias Rarey (University of Hamburg, Germany) "Openness and Its Relation to Scientific Innovation: From Open Source to Open Methods - From Open Data to Open Validation" |
9:30 am - 9:35 am | Discussion |
9:35 am - 9:55 am | Jon Weiss (Vertex Pharmaceuticals, USA) "Utilizing Open Source Software and Open Data to Enable Drug Discovery" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 10:55 am | John Overington (European Bioinformatics Institute, European Molecular Biology Laboratory, United Kingdom) "ChEMBL and SureChEMBL - Open Data Resources for Drug Discovery" |
10:55 am - 11:00 am | Discussion |
11:00 am - 11:10 am | Introduction by Discussion Leader |
11:10 am - 11:30 am | Andrea Bortolato (Heptares Therapeutics, United Kingdom) "High-End GPCR Ligand Design: From Waters to Kinetics" |
11:30 am - 11:35 am | Discussion |
11:35 am - 11:55 am | Xavier Barril (Catalan Institution for Research and Advanced Studies / University of Barcelona, Spain) "High-Throughput Virtual Dissociation Experiments: Application to Fragment Screening" |
11:55 am - 12:00 pm | Discussion |
12:00 pm - 12:30 pm | Poster Previews |
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 | Big Data in CADD |
| Discussion Leader: Curt Breneman (Rensselaer Polytechnic Instititute, USA) |
7:30 pm - 8:00 pm | Poster Previews |
8:00 pm - 8:10 pm | Introduction by Discussion Leader |
8:10 pm - 8:25 pm | Al Dossetter (MedChemica, United Kingdom) "The Four Hurdles of a Big Data Consortium: The Technical and Mental Barriers to Knowledge Sharing with Big Data" |
8:25 pm - 8:30 pm | Discussion |
8:30 pm - 8:45 pm | Marti Head (GlaxoSmithKline, USA) "What's So Big About Data? An Integrative Analytics, Informatics, and Innovation Approach" |
8:45 pm - 8:50 pm | Discussion |
8:50 pm - 9:05 pm | Jed Pitera (IBM Research, USA) "From Discovery to Deployment: Big Data in Materials R&D" |
9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Kathryn Loving (Stemcentrx, USA) "Data-Driven Target Discovery in Tumor-Initiating Cells" |
9:25 pm - 9:30 pm | Discussion |
Tuesday |
7:30 am - 8:30 am | Breakfast |
8:30 am | Group Photo |
9:00 am - 12:30 pm | Applications of Computation in Real-World Drug Discovery |
| Discussion Leader: Kate Holloway (Merck Research Laboratories, USA) |
9:00 am - 9:05 am | Introduction by Discussion Leader |
9:05 am - 9:30 am | John Sanders (Merck & Co., Inc, USA) "Discovery of Novel and Selective pan-Trk Inhibitors for Chronic Pain: Maximizing Diversity from a Kinase Screen Through Structure and Computation" |
9:30 am - 9:35 am | Discussion |
9:35 am - 10:00 am | Bernd Kuhn (F. Hoffmann-La Roche Ltd, Switzerland) "Structure-Guided Design of Inhibitors for Cathepsin S,L and PDE10: Insights and Challenges for a Computational Chemist" |
10:00 am - 10:05 am | Discussion |
10:05 am - 10:35 am | Coffee Break |
10:35 am - 11:00 am | Jason Perry (Gilead Sciences, USA) "Evolution of a Model for Nucleoside Inhibition of the Hepatitis C Polymerase" |
11:00 am - 11:05 am | Discussion |
11:05 am - 11:30 am | Celia Schiffer (University of Massachusetts Medical School, USA) "Combating Drug Resistance: Lessons from Viral Proteases of HIV and HCV" |
11:30 am - 11:35 am | Discussion |
11:35 am - 12:20 pm | Christopher Murray (Astex Pharmaceuticals, United Kingdom) "Successful and Less Successful Approaches to Fragment-Based and Structure-Based Drug Design" |
12:20 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 | Computational Approaches to Novel Modalities |
| Discussion Leader: Veerabahu Shanmugasundaram (Pfizer, USA) |
7:30 pm - 7:35 pm | Introduction by Discussion Leader |
7:35 pm - 8:20 pm | Adrian Whitty (Boston University, USA) "How Proteins Bind Macrocycles" |
8:20 pm - 8:30 pm | Discussion |
8:30 pm - 8:55 pm | Ye Che (Pfizer, USA) "Improving Covalent Target Modification Using Computational Approaches" |
8:55 pm - 9:00 pm | Discussion |
9:00 pm - 9:25 pm | Ben Sellers (Genentech, USA) "Structure-Based Design Challenges in Optimizing a Novel, NR2A-Selective, Positive Allosteric Modulator of the NMDA Receptor" |
9:25 pm - 9:30 pm | Discussion |
Wednesday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Biophysical Data in Drug Design: Limits and Opportunities for Producers, Consumers, and Developers |
| Discussion Leader: Ajay Jain (University of California, San Francisco, USA) |
9:00 am - 9:25 am | Ajay Jain (University of California, San Francisco, USA) "Twenty-Three Years and Counting: Protein Structures Keep Getting Scarier" |
9:25 am - 9:30 am | Discussion |
9:30 am - 9:55 am | James Fraser (University of California, San Francisco, USA) "Analyzing Ligand X-Ray Electron Density: Enough to Stay Scared for the Next Twenty-Three Years" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 10:55 am | Neysa Nevins (GlaxoSmithKline, USA) "Do You Believe in Strain? An Examination of High-Quality Protein-Ligand Crystal Structures" |
10:55 am - 11:00 am | Discussion |
11:00 am - 11:25 am | Paul Czodrowski (Merck Kgaa, Germany) "Oh Proton, My Proton: Our Fearful Trip Is Done" |
11:25 am - 11:30 am | Discussion |
11:30 am - 11:55 am | Lance Westerhoff (Quantumbio Inc., USA) "Where's the Proton? How Quantum Theory and Crystallographic Data Are Combined to Study These Important - Yet Elusive - Species" |
11:55 am - 12:00 pm | Discussion |
12:00 pm - 12:25 pm | Gregory Warren (Openeye Scientific Software, USA) "Structural Data Quality: How Garbage in Might Make Garbage Out" |
12:25 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; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair |
7:30 pm - 9:30 pm | Applications of CADD in the Design of Biologics |
| Discussion Leader: David Pearlman (Schrodinger, USA) |
7:30 pm - 7:40 pm | Introduction by Discussion Leader |
7:40 pm - 8:10 pm | Andreas Plueckthun (University of Zurich, Switzerland) "Adapting a Protein to Bind to a Small or Large Target Molecule" |
8:10 pm - 8:20 pm | Discussion |
8:20 pm - 8:45 pm | Sandor Vajda (Boston University, USA) "Computational Studies of Protein-Protein and Protein-Peptide Interactions" |
8:45 pm - 8:55 pm | Discussion |
8:55 pm - 9:20 pm | Yoonjoo Choi (Dartmouth College, USA) "Computationally-Driven Deimmunization of Biotherapeutics" |
9:20 pm - 9:30 pm | Discussion |
Thursday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Integrating CADD with Phenotypic Screening |
| Discussion Leader: Georgia McGaughey (Vertex Pharmaceuticals, USA) |
9:00 am - 9:05 am | Introduction by Discussion Leader |
9:05 am - 9:30 am | Jeremy Jenkins (Novartis Institutes for Biomedical Research, USA) "What Is a Modeler's Role in Phenotypic Screening?" |
9:30 am - 9:35 am | Discussion |
9:35 am - 9:55 am | Stephan Reiling (Novartis Institues for Biomedical Research, USA) "Computational Support for a Phenotypic Project in Diabetes" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:30 am | Coffee Break |
10:30 am - 11:05 am | Anne Carpenter (Broad Institute, USA) "Cell Painting: High-Content Image-Based Profiling for Targeting Diseases and Characterizing Compounds" |
11:05 am - 11:15 am | Discussion |
11:15 am - 11:35 am | Paula Petrone (Roche, Switzerland) "Mining Compound Biological Signatures: Learning from What We Already Know" |
11:35 am - 11:40 am | Discussion |
11:40 am - 12:00 pm | Bridget Wagner (Broad Institute, USA) "Phenotypic Approaches to Increasing Pancreatic Beta-Cell Mass" |
12:00 pm - 12:05 pm | Discussion |
12:05 pm - 12:25 pm | Brenda Eustace (Vertex Pharmaceuticals, Inc, USA) "Targeting Tumor Recurrence Using Cancer Stem Cell Phenotypic Screening" |
12:25 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 | Keynote Session: Future
Directions in CADD |
| Discussion Leader: Patrick Walters (Vertex Pharmaceuticals, USA) |
7:30 pm - 8:00 pm | Rajarshi Guha (National Center for Advancing Translational Sciences, NIH, USA) "Multidimensional Descriptors, Multidimensional Responses - Computational Challenges Facing QSAR" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 9:00 pm | Mark Murcko (Disruptive Biomedical, LLC, USA) "What Does 'Design' Mean?" |
9:00 pm - 9:30 pm | Discussion |
Friday |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |