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
7:40 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:10 pm
"The Impact of Next Generation Protein Structure Prediction on Drug Discovery"
8:10 pm - 8:20 pm
Discussion
8:20 pm - 8:45 pm
"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
"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
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
"Computational Discovery And Characterization of Helicon Peptides"
9:50 am - 10:00 am
Discussion
10:00 am - 10:20 am
"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
"Cereblon dynamics, ternary complex stability and CELMoD optimization"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
"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.
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
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
"Information Rich Strategies for Chemical Synthesis"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:20 pm
"Algorithmic Optimization of Pharmaceutical Processes"
8:20 pm - 8:25 pm
Discussion
8:25 pm - 8:45 pm
"Small Data Play a Big Role in Reaction Elucidation and Discovery"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:10 pm
"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
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
"Novel Active Learning Strategies for Preclinical Research"
9:55 am - 10:00 am
Discussion
10:00 am - 10:25 am
"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
"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
"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
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 8:00 pm
"On the Impact of In Silico Methods for Target Enablement"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:35 pm
"Driving Drug Discovery with Biophysical Simulations"
8:35 pm - 8:45 pm
Discussion
8:45 pm - 9:10 pm
"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
9:00 am - 9:05 am
Introduction by Discussion Leader
9:05 am - 9:35 am
"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
"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
"Protein Structure Modeling using Mass Spectrometry Data"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
"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
"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
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
"Predicting and Understanding the ADME/Tox Profile of Small Molecules"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 8:20 pm
"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
"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
"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
9:00 am - 9:05 am
Introduction by Discussion Leader
9:05 am - 9:35 am
"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
"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
"Structure-Based Searching in Large Chemical Spaces"
11:20 am - 11:30 am
Discussion
11:30 am - 11:50 am
"Navigating Chemical Space of Virtual Compound Collections"
11:50 am - 12:00 pm
Discussion
12:00 pm - 12:20 pm
"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
7:30 pm - 7:35 pm
Introduction by Discussion Leader
7:35 pm - 7:55 pm
"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
"Reimagining CADD in the Digital Age: Challenges and Opportunities"
8:25 pm - 8:35 pm
Discussion
8:35 pm - 9:15 pm
"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