Saturday |
2:00 pm - 5:00 pm | Arrival and Check-in |
3:30 pm - 3:45 pm | Introductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair |
3:45 pm - 4:30 pm | Big Data |
| Discussion Leader: Christian Kramer (F. Hoffmann-La Roche, Switzerland) |
3:45 pm - 4:00 pm | Steven Kearnes (Stanford University, USA) "Massively Multitask Networks for Drug Discovery" |
4:00 pm - 4:05 pm | Discussion |
4:05 pm - 4:20 pm | Eva Nittinger (University of Hamburg, Germany) "Protein and Ligand Interaction Preferences: A Large Scale Study" |
4:20 pm - 4:25 pm | Discussion |
4:25 pm - 4:30 pm | General Discussion |
4:30 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Binding Site Characterization / Keynote Presentation |
| Discussion Leader: Nadine Schneider (Novartis Institutes for Biomedical Research, Switzerland) |
7:30 pm - 7:45 pm | Daniel Alvarez-Garcia (University of Barcelona, Spain) "Simulations with Organic Solvent Mixtures for Drug Design: Applications and Limitations" |
7:45 pm - 7:50 pm | Discussion |
7:50 pm - 8:05 pm | Julian Fuchs (University of Innsbruck, Austria) "Specificity of Macromolecular Interfaces: A Question of Flexibility?" |
8:05 pm - 8:10 pm | Discussion |
8:10 pm - 8:25 pm | Kamran Haider (Lehman College, City University of New York, USA) "The Role of Local Water Structure in Protein-Ligand Binding" |
8:25 pm - 8:30 pm | Discussion |
8:30 pm - 9:15 pm | Martin Stahl (F. Hoffmann-La Roche, Switzerland) "Computational Approaches to Drug Design: Pifalls to Be Avoided, Challenges to Meet" |
9:15 pm - 9:30 pm | Discussion |
Sunday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:00 am | From Chemical Data to Knowledge |
| Discussion Leaders: Sonya Hanson (Memorial Sloan Kettering Cancer Center, USA) and Pankaj Daga (Novartis Institutes for Biomedical Research, USA) |
9:00 am - 9:15 am | Aurijit Sarkar (Virginia Commonwealth University, USA) "Computational GAGomics: The Bleeding Edge" |
9:15 am - 9:20 am | Discussion |
9:20 am - 9:35 am | Andrea Volkamer (BioMed X GmbH, Germany) "Structure-Based Prioritization of (yet) Untapped Protein Kinases for Drug Development: A Druggability Assessment of ATP-Binding Sites" |
9:35 am - 9:40 am | Discussion |
9:40 am - 9:55 am | Li Tian (Novartis Institutes for BioMedical Research, USA) "Exploring Protein Families with Profile-QSAR" |
9:55 am - 10:00 am | Discussion |
10:00 am - 10:15 am | Zhaomin Liu (McGill University, Canada) "A Transferable Force Field Based on Chemical Principles" |
10:15 am - 10:20 am | Discussion |
10:20 am - 10:35 am | Huan Tran (University of Connecticut, USA) "Accelerated Materials Property Predictions and Design Using Motif-Based Fingerprints" |
10:35 am - 10:40 am | Discussion |
10:40 am - 10:55 am | Nadine Schneider (Novartis Institutes for Biomedical Research, Switzerland) "Chemical-Reaction Informatics 2.0: Better Yields with Better Reaction (Data)" |
10:55 am - 11:00 am | Discussion |
11:00 am - 12:30 pm | Poster Session |
| Coffee will be served in the poster area from 11:00 am - 11:30 am |
12:30 pm | Lunch |
1:30 pm - 2:30 pm | Mentorship Component: Career Guidance |
| Discussion Leader: Melissa Landon (Schrodinger, Inc., USA) |
1:30 pm - 2:30 pm | Panel Discussion |
| "CADD Careers in an Ever-Changing World" |
|
- Curt Breneman (Rensselaer Polytechnic Instititute, USA)
- Kate Holloway (Merck Research Laboratories, USA)
- Veerabahu Shanmugasundaram (Pfizer, USA)
- Patrick Walters (Vertex Pharmaceuticals, USA)
- Martin Stahl (F. Hoffmann-La Roche, Switzerland)
|
2:30 pm - 3:00 pm | Evaluation Period |
| Fill in GRS Evaluation Forms |
3:00 pm | Seminar Concludes |