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
7:40 pm - 8:20 pm
"Challenges and Opportunities in CADD: A Medicinal Chemist's Perspective"
8:20 pm - 8:35 pm
Discussion
8:35 pm - 9:15 pm
"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
9:00 am - 9:30 am
"Network Driven Drug Discovery"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
"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
"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
"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.
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
7:30 pm - 8:00 pm
"Computational Modeling for Best Chemistry at Launch"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
"Catalyst Design Through Computational Screening: Pitfalls and Triumph(s)"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
"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
9:00 am - 9:30 am
"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
"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
"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
"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
7:30 pm - 8:00 pm
"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
"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
"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
9:00 am - 9:30 am
"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
"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
"Targeted Protein Degradation with Small Molecules: How PROTACs Work"
11:30 am - 11:45 am
Discussion
11:45 am - 12:15 pm
"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
7:30 pm - 8:00 pm
"Designing Beyond Rule of 5 Molecules for Tough Targets"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
"Immunogen Design for HIV-1 and Influenza Vaccines"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
"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
9:00 am - 9:30 am
"Impact of Binding Free Energy Calculations in Drug Design"
9:30 am - 9:45 am
Discussion
9:45 am - 10:15 am
"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
"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
"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
7:30 pm - 8:15 pm
"What I Learned About Machine Learning"
8:15 pm - 8:30 pm
Discussion
8:30 pm - 9:15 pm
"Cryo-EM in Drug Discovery"
9:15 pm - 9:30 pm
Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure