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 Staff / Welcome and Introduction from the Chairs
7:40 pm - 9:30 pm
Keynote Session: Emerging Technologies and Covid-19 Research
Discussion Leader: Clara Christ (Bayer AG, Germany)
7:40 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:10 pm
Mohammed AlQuraishi (Columbia University, United States)
"The Impact of Next Generation Protein Structure Prediction on Drug Discovery"
8:10 pm - 8:20 pm
Discussion
8:20 pm - 8:45 pm
John Chodera (Memorial Sloan Kettering Cancer Center, United States)
"The COVID Moonshot: An Open Science Collaboration to Develop an Orally Bioavailable Inhibitor of the SARS-CoV-2 Main Viral Protease"
8:45 pm - 8:55 pm
Discussion
8:55 pm - 9:20 pm
Dafydd Owen (Pfizer, United States)
"Discovery of Nirmatrelvir, the SARS-CoV-2 Main Protease Oral Inhibitor for the Treatment of COVID-19"
9:20 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Computational Exploration of New Modalities
Discussion Leader: Michelle Lamb (AstraZeneca, United States)
9:00 am - 9:15 am
Short Talk Selected from Poster Abstracts
9:15 am - 9:25 am
Discussion
9:25 am - 9:30 am
Introduction by Discussion Leader
9:30 am - 9:50 am
Donovan Chin (Fog Pharma, United States)
"Computational Discovery And Characterization of Helicon Peptides"
9:50 am - 10:00 am
Discussion
10:00 am - 10:20 am
Amber Balazs (AstraZeneca, United States)
"Beyond Rule-of-5 and PROTACs Properties for Oral Bioavailability"
10:20 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:20 am
Dahlia Weiss (Bristol-Myers-Squibb, United States)
"Cereblon dynamics, ternary complex stability and CELMoD optimization"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
Aaron Frank (Arrakis Therapeutics, United States)
"Structure-guided exploration of chemical space for RNA"
11:50 am - 12:00 pm
Discussion
12:00 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 Hourâ„¢
The GRC Power Hourâ„¢ is designed to address diversity and inclusion in the scientific workplace by providing a safe environment for informal and meaningful conversations amongst colleagues of all career stages. The program supports the professional growth of all members of our communities, including ethnicity, race and/or gender identity by providing an open forum for discussion and mentoring.
Organizers: Ying-Duo Gao (Foghorn Therapeutics, United States), Eva Nittinger (AstraZeneca, Sweden) and Miklos Feher (D.E. Shaw Research, United States)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Modeling of Chemical Reactions on a Large Scale
Discussion Leader: Rajarshi Guha (Vertex Pharmaceuticals, United States)
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
Timothy Cernak (University of Michigan, United States)
"Information Rich Strategies for Chemical Synthesis"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:20 pm
Melodie Christensen (Merck & Co., Inc., United States)
"Algorithmic Optimization of Pharmaceutical Processes"
8:20 pm - 8:25 pm
Discussion
8:25 pm - 8:45 pm
Anat Milo (Ben-Gurion University of the Negev, Israel)
"Small Data Play a Big Role in Reaction Elucidation and Discovery"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:10 pm
Lee Cronin (University of Glasgow, United Kingdom)
"Drug Design and Discovery of Chemputable Molecules"
9:10 pm - 9:15 pm
Discussion
9:15 pm - 9:30 pm
General Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Next-Generation Machine Learning in Drug Discovery
Discussion Leader: Steven Kearnes (Relay Therapeutics, United States)
9:00 am - 9:15 am
Short Talk Selected from Poster Abstracts
9:15 am - 9:25 am
Discussion
9:25 am - 9:30 am
Introduction by Discussion Leader
9:30 am - 9:55 am
Daniel Reker (Duke University, United States)
"Novel Active Learning Strategies for Preclinical Research"
9:55 am - 10:00 am
Discussion
10:00 am - 10:25 am
Francesca Grisoni (Eindhoven University of Technology (TU/e), The Netherlands)
"Leveraging Deep Learning for Drug Discovery in Low-Data Regimes"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:25 am
Lucy Colwell (University of Cambridge, Google Research, United States)
"Using Machine Learning and Artificial Intelligence in Protein Structure and Function Prediction, and Protein Design"
11:25 am - 11:35 am
Discussion
11:35 am - 12:00 pm
Kevin Yang (Microsoft, United States)
"Multimodal Deep Learning for Protein Engineering"
12:00 pm - 12:10 pm
Discussion
12:10 pm - 12:30 pm
General 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
Computational Molecular Design in Pharmaceutical Research
Discussion Leader: Melissa Landon (Cyclica, United States)
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 8:00 pm
Kelly Ganamet (Janssen Research and Development, United States)
"On the Impact of In Silico Methods for Target Enablement"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:35 pm
Aysegul Ozen (Nested Therapeutics, United States)
"Driving Drug Discovery with Biophysical Simulations"
8:35 pm - 8:45 pm
Discussion
8:45 pm - 9:10 pm
Frank Pickard (Moderna, United States)
"RNA-Ligand Free Energy Calculations as a Guide for Novel Excipient Design"
9:10 pm - 9:20 pm
Discussion
9:20 pm - 9:30 pm
General Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Protein Structures, Dynamics and Design
Discussion Leader: Sereina Riniker (ETH Zurich, Switzerland)
9:00 am - 9:05 am
Introduction by Discussion Leader
9:05 am - 9:35 am
Dominik Oberthuer (Deutsches Elektronen-Synchrotron DESY, Germany)
"Serial Macromolecular Crystallography: Developments for High-Throughput Measurements over Large Parameter Spaces"
9:35 am - 9:45 am
Discussion
9:45 am - 10:15 am
Charlotte Deane (University of Oxford, United Kingdom)
"Can Machine Learning Understand the Physics of Binding?"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:20 am
Steffen Lindert (Ohio State University, United States)
"Protein Structure Modeling using Mass Spectrometry Data"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
Demetri Moustakas (Relay Therapeutics, United States)
"Motion-Based Drug Design in Action – Discovery of RLY-4008, an Isoform Selective, Irreversible Small Molecule Inhibitor of FGFR2"
11:50 am - 12:00 pm
Discussion
12:00 pm - 12:20 pm
Gregory Bowman (University of Pennsylvania, United States)
"Identifying and Targeting Cryptic Allosteric Sites in ‘Undruggable’ Targets"
12:20 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
ADMET Modeling Beyond QSAR
Discussion Leader: Edward Sherer (Merck & Co. Inc., United States)
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
Floriane Montanari (Bayer AG / Owkin, Germany)
"Predicting and Understanding the ADME/Tox Profile of Small Molecules"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:20 pm
Ying-Duo Gao (Foghorn Therapeutics, United States)
"Structure-Based ADMET Modeling -- Attenuating PXR Activation for Derisking Drug-Drug Interactions"
8:20 pm - 8:25 pm
Discussion
8:25 pm - 8:45 pm
Matthew Danielson (Eli Lilly and Company, United States)
"The Future of QSAR: Predicting ADME Properties for PBPK Modeling"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:05 pm
General Discussion
8:50 pm - 9:10 pm
S. Joshua Swamidass (Washington University in St. Louis, United States)
"Modeling and Discovering the Bioactivation of Structural Alerts with Deep Learning"
9:10 pm - 9:15 pm
Discussion
Thursday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Business Meeting
Nominations for the Next Vice Chair(s); Complete the GRC Evaluation Forms; Discuss Future Dates and Venue; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm
Navigating Chemical Space
Discussion Leader: Xavier Barril (ICREA & University of Barcelona, Spain)
9:00 am - 9:05 am
Introduction by Discussion Leader
9:05 am - 9:35 am
Jeffrey Messer (GSK, United States)
"Introducing DELprint: A Dense Vector Representation of Small Molecules via DNA Encoded Library Selection Results and Deep Learning"
9:35 am - 9:45 am
Discussion
9:45 am - 10:15 am
Ola Engkvist (AstraZeneca, Sweden)
"Exploring Chemical Space with Deep Learning Based Molecular de novo Design"
10:15 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:20 am
Paul Beroza (Genentech, United States)
"Structure-Based Searching in Large Chemical Spaces"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
Dragos Horvath (Laboratoire de Chemoinformatique, UMR 7140 CNRS, France)
"Navigating Chemical Space of Virtual Compound Collections"
11:50 am - 12:00 pm
Discussion
12:00 pm - 12:20 pm
Christian Kramer (F. Hoffmann-La Roche Ltd, Switzerland)
"Navigating MedChem Design Space"
12:20 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: Open Challenges in CADD: A Vision for the Next Decade
Discussion Leader: Barbara Zdrazil (European Bioinformatics Institute (EMBL-EBI), United Kingdom)
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
Connor Coley (Massachusetts Institute of Technology, United States)
"Synthesizability, Sample Efficiency, Stereochemistry, and other 'Edge Cases' in AI for Drug Discovery"
7:55 pm - 8:05 pm
Discussion
8:05 pm - 8:25 pm
Nadine Schneider (Novartis Institutes for BioMedical Research, Switzerland)
"Reimagining CADD in the Digital Age: Challenges and Opportunities"
8:25 pm - 8:35 pm
Discussion
8:35 pm - 9:15 pm
Robert Glen (Imperial College London/University of Cambridge, United Kingdom)
"From Pixels to Patients: How CADD Became a Central Science of Drug Discovery"
9:15 pm - 9:30 pm
Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure