Sunday
2:00 pm - 9:00 pm
Arrival and Check-in
6:00 pm - 7:00 pm
Dinner
7:30 pm - 7:40 pm
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
7:40 pm - 9:30 pm
Design and Development of Medicines
- An External Perspective
Discussion Leader: Eric Manas (GlaxoSmithKline, USA)
7:40 pm - 8:20 pm
Krista Goodman (GlaxoSmithKline, USA)
"Challenges and Opportunities in CADD: A Medicinal Chemist's Perspective"
8:20 pm - 8:35 pm
Discussion
8:35 pm - 9:15 pm
Geraldine Taber (Pfizer, USA)
"How Computational Approaches Help to De-Risk a Fast Moving Project"
9:15 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Exciting Advances in Target and Lead Generation
Discussion Leader: Georgia McGaughey (Vertex Pharmaceuticals, USA)
9:00 am - 9:30 am
Alan Whitmore (e-Therapeutics PLC, United Kingdom)
"Network Driven Drug Discovery"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Nathan Brown (Institute of Cancer Research, United Kingdom)
"Data Mining the Medicinal Chemistry Relevant Universe"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Amy Keating (Massachusetts Institute of Technology, USA)
"Computational and Combinatorial Approaches to Designing Selective Peptide Inhibitors of Protein-Protein Interactions"
11:30 am - 11:45 am
Discussion
11:45 am - 12:00 pm
Nadine Schneider (Novartis Institutes for BioMedical Research, Switzerland)
"Chemical Topic Modeling: Exploring Molecule Datasets Using a Common Text-Mining Approach"
12:00 pm - 12:05 pm
Discussion
12:05 pm - 12:30 pm
Poster Previews
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
3:00 pm - 4:00 pm
Power Hour
The GRC Power Hour is an optional informal gathering open to all meeting participants. It is designed to help address the challenges women face in science and support the professional growth of women in our communities by providing an open forum for discussion and mentoring.
Organizer: Georgia McGaughey (Vertex Pharmaceuticals, USA)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Opportunities for Impact in the Development Space
Discussion Leader: Deborah Loughney (Bristol-Myers Squibb, USA)
7:30 pm - 8:00 pm
Edward Sherer (Merck, USA)
"Computational Modeling for Best Chemistry at Launch"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Steven Wheeler (University of Georgia, USA)
"Catalyst Design Through Computational Screening: Pitfalls and Triumph(s)"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Eric Martin (Novartis, USA)
"Optimizing Bioavailability with Global Sensitivity Analysis of Physiologically-Based Pharmacokinetics"
9:20 pm - 9:30 pm
Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Optimizing for Potency and Selectivity
Discussion Leader: Paul Czodrowski (EMD Serono, Germany)
9:00 am - 9:30 am
Herman Van Vlijmen (Janssen (Johnson & Johnson), Belgium)
"The Use of FEP to Drive Drug Discovery at Janssen: BACE and PDE2 Inhibitor Design"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Karen Rossi (Bristol-Myers Squibb, USA)
"Structure Based Design and Optimization Strategies for the Discovery of Potent and Selective Macrocyclic fXIa Inhibitors"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Huifen Chen (Genentech, Inc., USA)
"Twists and Turns: Challenges and Opportunities of Supporting an Ion Channel Drug Discovery Project"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Michelle Lamb (AstraZeneca, USA)
"Exploring CK2a Kinase Dynamics and Inhibitor Unbinding Kinetics with Molecular Simulations"
12:15 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Enabling Methods in ADMET
Discussion Leader: Daniel Ortwine (Genentech, Inc., USA)
7:30 pm - 8:00 pm
Sereina Riniker (ETH Zurich, Switzerland)
"Interconversion Rates Between Conformational States as Determining Factor for the Passive Membrane Permeability of Cyclic Peptides"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Prashant Desai (Eli Lilly and Company, USA)
"Free Concentration Index: In Silico /In Vitro Driven Multi-Property Based Optimization of In Vivo Exposure"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Jordi Mestres (ChemoTargets, Spain)
"Systems Pharmacology Approaches to Personalized Medicine"
9:20 pm - 9:30 pm
Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Novel Modalities and Novel Modes of
Action
Discussion Leader: Johanna Jansen (Novartis Institutes for Biomedical Research, USA)
9:00 am - 9:30 am
Joel Karpiak (GlaxoSmithKline, USA)
"Biased GPCR Signalling: Structure-Based Design of β-Arrestin-Biased Ligands for Aminergic GPCRs"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Nagarajan Vaidehi (Beckman Research Institute of the City of Hope, USA)
"Allosteric Activation of Biological Targets: Use of Allsoteric Hubs in Design"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Alessio Ciulli (University of Dundee, United Kingdom)
"Targeted Protein Degradation with Small Molecules: How PROTACs Work"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Charlotte Deane (University of Oxford, United Kingdom)
"From Structures, Networks to Immuno Informatics"
12:15 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 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
Going Beyond Small Molecules
Discussion Leader: Ye Che (Pfizer, USA)
7:30 pm - 8:00 pm
Alan Cheng (Amgen, USA)
"Designing Beyond Rule of 5 Molecules for Tough Targets"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Raghavan Varadarajan (Indian Institute of Science, India)
"Immunogen Design for HIV-1 and Influenza Vaccines"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Alexander Bujotzek (Roche, Germany)
"From the Variable Region to Antigens and Complex Formats: Large Molecules, Large Problems?"
9:20 pm - 9:30 pm
Discussion
Thursday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Late-Breaking Topics
Discussion Leader: John Chodera (Memorial Sloan Kettering Cancer Center, USA)
9:00 am - 9:30 am
Clara Christ (Bayer AG, Germany)
"Impact of Binding Free Energy Calculations in Drug Design"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Chris Keefer (Pfizer, USA)
"The Use of Pharmacological Matched Molecular Series (MMS) and MMS SAR Networks for QSAR Predictions and Design"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Stephen Boyer (IBM Research, USA)
"Exploring the Use of Chemical Ontologies as a Tool for Predictive Analytics"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Alexander Tropsha (University of North Carolina at Chapel Hill, USA)
"Drug Repurposing and Adverse Effect Prediction via Social Media/Text Mining"
12:15 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Keynote Session: New Frontiers in CADD
Discussion Leader: Matthias Rarey (University of Hamburg, Germany)
7:30 pm - 8:15 pm
Robert Sheridan (Merck (Retired), USA)
"What I Learned About Machine Learning"
8:15 pm - 8:30 pm
Discussion
8:30 pm - 9:15 pm
Sriram Subramaniam (National Institutes of Health, USA)
"Cryo-EM in Drug Discovery"
9:15 pm - 9:30 pm
Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure