Saturday
2:00 pm - 5:00 pm
Arrival and Check-in
3:30 pm - 3:45 pm
Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
3:45 pm - 4:30 pm
Keynote Session: CADD Quo Vadis?
Perspective talks by experts in the field.
Discussion Leader: Daniel Mermelstein (Vertex Pharmaceuticals, USA)
3:45 pm - 4:00 pm
Hanneke Jansen (Novartis Institutes for BioMedical Research, USA)
"The Future of CADD: A Philosophical, Practical and Personal Perspective"
4:00 pm - 4:10 pm
Discussion
4:10 pm - 4:25 pm
Matthias Rarey (University of Hamburg, Germany)
"Next Steps: Exploration, Validation, Simplification"
4:25 pm - 4:30 pm
Discussion
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Frontiers in Physics-Based Modeling
Session on physics-based modeling, molecular dynamics, quantum mechanics and force field.
Discussion Leader: Sarah Kochanek (University of California, San Diego, USA)
7:30 pm - 7:45 pm
Rupesh Agarwal (Oak Ridge National Laboratory / University of Tennessee, Knoxville, USA)
"Combination of Enhanced Sampling, Ensemble Docking and Consensus Scoring to Identify Novel Inhibitors for Drug Targets: Histone Deacetylase 4 and Adhesin Proteins"
7:45 pm - 7:50 pm
Discussion
7:50 pm - 8:05 pm
Jissy Akkarapattiakal Kuriappa (Istituto Italiano di Tecnologia, Italy)
"Targeting Alpha Isoform Specificity in Human Topoisomerase II"
8:05 pm - 8:10 pm
Discussion
8:10 pm - 8:25 pm
Benjamin Jagger (University of California, San Diego, USA)
"Predicting Drug Binding Kinetics with a Multiscale Milestoning Simulation Approach"
8:25 pm - 8:30 pm
Discussion
8:30 pm - 8:45 pm
Anita Nivedha (City of Hope National Medical Center, USA)
"Using Allosteric Communication in GPCRs to Design Ligands with Bias and Subtype Selectivity"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:05 pm
Anna Pavlova (Georgia Institute of Technology, USA)
"Rational Development of HBV Capsid Inhibitors Aided by Molecular Dynamics"
9:05 pm - 9:10 pm
Discussion
9:10 pm - 9:25 pm
Alžbeta Türková (University of Vienna, Austria)
"Exploring Conformational Space of Hepatic Uptake Transporters via Normal Mode Simulations"
9:25 pm - 9:30 pm
Discussion
Sunday
7:30 am - 8:30 am
Breakfast
9:00 am - 11:00 am
Machine Learning and Mechanistic Modeling in Drug Discovery
Session on AI, machine learning/QSAR, and compartment modeling.
Discussion Leader: Mehtap Isik (Memorial Sloan Kettering Cancer Center, USA)
9:00 am - 9:15 am
Alwin Bucher (University of Cambridge, United Kingdom)
"Molecule Design amid Noise and Uncertainty with Bayesian Deep Learning"
9:15 am - 9:20 am
Discussion
9:20 am - 9:35 am
Ece Asilar (University of Vienna, Austria)
"Image Based Toxicity Prediction Using Deep Neural Networks"
9:35 am - 9:40 am
Discussion
9:40 am - 9:55 am
Fergus Imrie (University of Oxford, United Kingdom)
"Deep Generative Models for 3D Compound Design from Fragment Screens"
9:55 am - 10:00 am
Discussion
10:00 am - 10:15 am
Christina de Bruyn Kops (Universität Hamburg, Germany)
"Predicting Sites of Metabolism for both Phase I and Phase II Metabolism Using Machine Learning Models"
10:15 am - 10:20 am
Discussion
10:20 am - 10:35 am
Oanh Vu (Vanderbilt University, USA)
"K-Means Based Applicability Domain for Estimating Quantitative Structure-Activity Relationship Prediction Reliability"
10:35 am - 10:40 am
Discussion
10:40 am - 10:55 am
Patrick Penner (University of Hamburg, Germany)
"Next Generation Methods for Structure-Based Fragment Growing"
10:55 am - 11:00 am
Discussion
11:00 am - 12:30 pm
Poster Session
Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pm - 1:30 pm
Lunch
1:30 pm - 2:30 pm
Big Ideas in Big Molecules
Session on structure-based design and biologics/macromolecules modeling.
Discussion Leader: Eva Nittinger (University of Hamburg, Germany)
1:30 pm - 1:45 pm
Faraz Shaikh (University of Macau, Macau SAR China)
"Structure-Based In Silico Screening Identifies a Potent Ebola Virus Inhibitor from a Traditional Chinese Medicine Library"
1:45 pm - 1:50 pm
Discussion
1:50 pm - 2:05 pm
Jiankun Lyu (University of California, San Francisco, USA)
"Ultra-Large Library Docking for Discovering New Chemotypes"
2:05 pm - 2:10 pm
Discussion
2:10 pm - 2:25 pm
Philipp Schmalhorst (Boehringer Ingelheim RCV GmbH & Co KG, Austria)
"Exploiting 3D Structural Ensemble Data for Compound Design"
2:25 pm - 2:30 pm
Discussion
2:30 pm - 3:00 pm
Evaluation Period
Fill in GRS Evaluation Forms
3:00 pm
Seminar Concludes
