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
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