1:00 pm - 5:00 pm
Arrival and Check-in
3:30 pm - 3:45 pm
Introductory Comments by GRC Staff / Welcome and Introduction from the Chairs
3:45 pm - 4:30 pm
Keynote Session: Keynote Session : From Studies to Careers
Torben Gutermuth (Universität Hamburg, Germany)
3:45 pm - 4:05 pm
Introduction by Discussion Leader
4:05 pm - 4:25 pm
Rajarshi Guha (Vertex Pharmaceuticals, United States) "Translating Computational Science"
4:25 pm - 4:30 pm
4:30 pm - 6:00 pm
6:00 pm - 7:00 pm
7:30 pm - 9:30 pm
Novel Approaches in Computational Drug Design
Abdurrahman Olgac (Gazi University, Turkey) and Mia Rosenfeld (UC San Diego, United States)
7:30 pm - 7:45 pm
Sophia Hönig (BioSolveIT / Universität Hamburg, Germany) "Optimization of a Ligand-Based Affinity Scoring Function"
7:45 pm - 7:50 pm
7:50 pm - 8:05 pm
David Hiraki (McGill University, Canada) "Novel Solvent Model for Use in Docking Small Molecules to Nucleic Acids"
8:05 pm - 8:10 pm
8:10 pm - 8:25 pm
George Hedger (Vertex Pharmaceuticals, United Kingdom) "Lipid Modulation of G-protein Coupled Receptors: The Predictive Power of Molecular Simulations Integrated with Structural Mass Spectrometry"
8:25 pm - 8:30 pm
8:30 pm - 8:45 pm
Candide Champion (ETH Zurich, Switzerland) "Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases"
8:45 pm - 8:50 pm
8:50 pm - 9:05 pm
Adam Pecina (IOCB Prague - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Science, Czech Republic) "Fast and Accurate Quantum Mechanics Based Scoring Solves the Protein-Ligand Affinity Prediction Conundrum in Structure-based Drug Design"
9:05 pm - 9:10 pm
9:10 pm - 9:25 pm
Ivy Zhang (Memorial Sloan Kettering Cancer Center, United States) "Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex"
9:25 pm - 9:30 pm
7:30 am - 8:30 am
9:00 am - 11:00 am
Deep Learning in Drug Design and Recent Application
Priyanka Samanta (University of Mississippi, United States) and Lily Arrue (the Science Foundation Ireland Research Centre for Pharmaceuticals, Ireland)
9:00 am - 9:15 am
Francis Prael (Novartis, United States) "Evaluation of Explainable AI (XAI) Methods for Targeted Protein Degradation"
9:15 am - 9:20 am
9:20 am - 9:35 am
Anne Labarre (McGill University, Canada) "Improvement of Covalent and Non-Covalent Docking Using Machine Learning Techniques"
9:35 am - 9:40 am
9:40 am - 9:55 am
Lucy van Dijk (Vertex Pharmaceuticals, United Kingdom) "Reaction Informatics in Drug Discovery"
9:55 am - 10:00 am
10:00 am - 10:15 am
Xandra Nuqui (University of California, San Diego, United States) "Simulation-Driven Design of Stabilized SARS-CoV-2 Spike S2 Immunogens"
10:15 am - 10:20 am
10:20 am - 10:35 am
Alexander Hummels (University of Pittsburgh School of Medicine, United States) "Machine Learning Predicts Immunomodulatory Drugs and Associated Networks in Glioblastoma"
10:35 am - 10:40 am
10:40 am - 10:55 am
Yogesh Narkhede (University of Notre Dame, United States) "High-Throughput Site Saturation Mutagenesis and Experimental Validation of Determinants Affecting Oligomerization of Ebola Virus Matrix Protein VP40"
10:55 am - 11:00 am
11:00 am - 12:30 pm
Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pm - 1:30 pm
1:30 pm - 2:30 pm
Mentorship Component: Panel Discussion: From Studies to Careers
Georgia McGaughey (Vertex Pharmaceuticals, United States) and Matthias Rarey (Universität Hamburg, Germany)
1:30 pm - 1:40 pm
Introduction by Discussion Leader
1:40 pm - 2:30 pm
Panel Discussion: From Studies to Careers
John Chodera (Memorial Sloan Kettering Cancer Center, United States)
Kate Holloway (Gfree Bio, LLC, United States)
Rajarshi Guha (Vertex Pharmaceuticals, United States)
2:30 pm - 3:00 pm
Complete the GRS Evaluation Forms; Election of Future Chair(s)