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
Keynote Session: Big Data, Machine Learning and the Future of CADD
Discussion Leader: Hanneke Jansen (Novartis Institutes for BioMedical Research, USA)
7:40 pm - 7:45 pm
Opening Remarks
7:45 pm - 8:10 pm
Vijay Pande (Andreessen Horowitz, USA)
"The Future of Machine Learning and Drug Design"
8:10 pm - 8:20 pm
Discussion
8:20 pm - 8:45 pm
Anne Carpenter (Broad Institute of MIT and Harvard, USA)
"Accelerating Drug Discovery Through the Power of Microscopy Images"
8:45 pm - 8:55 pm
Discussion
8:55 pm - 9:20 pm
Martin Stahl (F. Hoffmann-La Roche AG, Switzerland)
"Debiasing Drug Discovery"
9:20 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Mastering Chemical Space
Discussion Leader: Matthias Rarey (University of Hamburg, Germany)
9:00 am - 9:15 am
Benjamin Jagger (University of California, San Diego, USA)
"Predicting Drug Binding Kinetics with a Multiscale Milestoning Simulation Approach"
9:15 am - 9:25 am
Discussion
9:25 am - 9:50 am
Christina Schindler (Merck KGaA, Germany)
"Can Free Energy Calculations Add Value to Real-Life Drug Discovery?"
9:50 am - 10:00 am
Discussion
10:00 am - 10:25 am
John Chodera (Memorial Sloan Kettering Cancer Center, USA)
"Alchemical Free Energy Calculations: Differentiating Approaches, Measuring Impact and Surveying the Open Source Ecosystem"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:25 am
Daniel Merk (ETH Zürich, Switzerland)
"Prospective Application of Artificial Intelligence in the De Novo Design of Bioactive NCEs"
11:25 am - 11:30 am
Discussion
11:30 am - 11:55 am
Franca Klingler (BioSolveIT, Germany)
"An Update on Combinatorial Space Navigation"
11:55 am - 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
The GRC Power Hour™
The GRC Power Hour™ is designed to address challenges women face in science and issues of diversity and inclusion. The program supports the professional growth of all members of our communities by providing an open forum for discussion and mentoring.
Organizers: Hanneke Jansen (Novartis Institutes for BioMedical Research, USA) and Sereina Riniker (ETH Zurich, Switzerland)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Evolving Tools and Targets
Discussion Leader: M. Katharine Holloway (Gfree Bio, LLC, USA)
7:30 pm - 7:55 pm
Michelle Hall (Moderna Therapeutics, USA)
"Rational, Structure-Based Design of mRNA-Based Therapeutics"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:25 pm
Rhiju Das (Stanford University, USA)
"Computational Design of RNA Structure/Function"
8:25 pm - 8:30 pm
Discussion
8:30 pm - 8:55 pm
Eric Fischer (Harvard Medical School / Dana Farber Cancer Institute, USA)
"Principles of Small Molecule Mediated Ubiquitin Ligase Targeting for Targeted Protein Degradation"
8:55 pm - 9:00 pm
Discussion
9:00 pm - 9:25 pm
Andrew Good (C4 Therapeutics, USA)
"Dissecting Degraders: CAMD Methods Development in PROTAC Property Space"
9:25 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
Model Validation
Discussion Leader: Robert Clark (Simulations Plus, Inc., USA)
9:00 am - 9:30 am
Pankaj Daga (Simulations Plus, Inc., USA)
"Validating Data: Making Sure I Know What I Think I Know"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Patrick Walters (Relay Therapeutics, USA)
"Validating a Model: How Robust Can I Expect My Predictions to Be in General"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Steven Kearnes (Google Research, USA)
"I Neither Know nor Think that I Know: Incorporating Uncertainty into Predictions"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Ullrika Sahlin (Lund University, Sweden)
"Estimating the Reliability of Individual Predictions"
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
In Silico ADME(T) Approaches to Accelerate Drug Development
Discussion Leader: John Sanders (Merck & Co., Inc., USA)
7:30 pm - 8:00 pm
Bingjie Hu (Eli Lilly and Company, USA)
"In Silico Methods to Address CYP3A4-Mediated Victim Drug-Drug Interaction in Drug Discovery"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Elizabeth Joshi (Merck, USA)
"Leveraging In Silico ADMET Models and Influence to Increase the Probability of Success in Discovery"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Mark Cronin (Liverpool John Moores University, United Kingdom)
"Predicting the Most Challenging Toxicological Effects: From Chemical Structure to Data Integration Methods"
9:20 pm - 9:30 pm
Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
From Machine Learning Models to Chemistry Applications
Discussion Leader: Nadine Schneider (Novartis Institutes for BioMedical Research, Switzerland)
9:00 am - 9:30 am
Marwin Segler (BenevolentAI, United Kingdom)
"Merging Automated Syntheses Planning with De Novo Design: The Implications for CADD and Organic Chemistry"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Matthew Tudor (Merck Research Laboratories, USA)
"Optimization: Libraries and Leads"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Alpha Lee (University of Cambridge, United Kingdom)
"Exploring Chemical Space by Addressing Noise and Estimating Uncertainty"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Greg Landrum (KNIME AG, Switzerland)
"Moving from Artisanal to Industrial Machine Learning"
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
Novel Insights Derived from Data Visualization
Discussion Leader: Woody Sherman (Silicon Therapeutics, USA)
7:30 pm - 7:55 pm
Jose Medina-Franco (National Autonomous University of Mexico (UNAM), Mexico)
"Visualization of StARs (Structure-Activity Relationships) in Chemical Space"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:25 pm
David Koes (University of Pittsburgh, USA)
"Peeking into the Black Box of Molecular Deep Learning"
8:25 pm - 8:30 pm
Discussion
8:30 pm - 8:55 pm
Rajarshi Guha (Vertex Pharmaceuticals, USA)
"You See What Your Tools Let You See"
8:55 pm - 9:00 pm
Discussion
9:00 pm - 9:25 pm
Katy Börner (Indiana University, USA)
"Data Visualization Literacy Framework"
9:25 pm - 9:30 pm
Discussion
Thursday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Application of CryoEM in Drug Discovery
Discussion Leader: Nagarajan Vaidehi (Beckman Research Institute of the City of Hope, USA)
9:00 am - 9:30 am
Giovanna Scapin (Merck & Co., Inc., USA)
"CryoEM in Drug Discovery: Challenges and Opportunities"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
Oliver Clarke (Columbia University, USA)
"Structural Basis for RyR1 Modulation by Small Molecules and Ions"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Heidi Koldsoe (Schrodinger, USA)
"Ligand Modeling in Near-Atomic Resolution Cryo-EM Maps and Its Application to Structure-Based Drug Discovery"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Sriram Subramaniam (University of British Columbia, Canada)
"CryoEM of Dynamic Molecular Assemblies"
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: Lessons Learned from Drug Discovery
Discussion Leader: Stephen Johnson (Bristol Myers Squibb, USA)
7:30 pm - 8:15 pm
Sabine Hadida (Vertex Pharmaceuticals, USA)
"Discovery of CFTR Modulators for the Treatment of Cystic Fibrosis"
8:15 pm - 8:30 pm
Discussion
8:30 pm - 9:15 pm
Gerhard Klebe (Philipps University of Marburg, Germany)
"Designing Ligands in Drug Discovery: Are We Still Ranking Ligands or Are We Now Predicting Accurate Binding Properties?"
9:15 pm - 9:30 pm
Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure