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
Bottom-Up CADD: QM and Forcefields
Discussion Leader: Henrik Keranen (Janssen Research and Development, Belgium)
3:45 pm - 3:55 pm
Vladimiras Oleinikovas (University College London, United Kingdom)
"Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations"
3:55 pm - 4:00 pm
Discussion
4:00 pm - 4:10 pm
Maciej Majewski (University of Barcelona, Spain)
"Extending the Quasi-Bound Concept to Multiple Interaction Points"
4:10 pm - 4:15 pm
Discussion
4:15 pm - 4:25 pm
Daniel Mermelstein (University of California, San Diego, USA)
"Fast, Accurate pH Dependent Alchemical Free Energy Calculations Towards Rational Drug Design"
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
Structure-Based CADD: Molecular Interactions and Dynamics
Discussion Leader: Florent Chevillard (Kolb Lab, Philipps-Universität Marburg, Germany)
7:30 pm - 7:45 pm
Xavier Lucas (University of Dundee, United Kingdom)
"Towards Unbiased Computational Probing of Protein Surfaces"
7:45 pm - 7:50 pm
Discussion
7:50 pm - 8:05 pm
Jagna Witek (Swiss Federal Institute of Technology in Zurich (ETH Zurich), Switzerland)
"Kinetic Models of Cyclosporin A and E to Rationalize Their Membrane Permeability"
8:05 pm - 8:10 pm
Discussion
8:10 pm - 8:25 pm
Prakash Chandra Rathi (Astex Pharmaceuticals, United Kingdom)
"Predicting 'Hot' and 'Warm' Spots on Proteins for Fragment Binding"
8:25 pm - 8:30 pm
Discussion
8:30 pm - 8:45 pm
Kai Sommer (University of Hamburg, Germany)
"Fragment Growing Linked with User Constraints Through Intuitive Usage"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:05 pm
Magdalena Korczynska (University of California, San Francisco, USA)
"Virtual Screening Identifies Selective Allosteric Modulator for the M2 Muscarinic Receptor"
9:05 pm - 9:10 pm
Discussion
9:10 pm - 9:25 pm
Richard Lonsdale (AstraZeneca, United Kingdom)
"Predictive Computational Approaches to Enable Covalent Targeting of Cysteine Residues in Drug Discovery Projects"
9:25 pm - 9:30 pm
Discussion
Sunday
7:30 am - 8:30 am
Breakfast
9:00 am - 11:00 am
Knowledge-Based CADD: March of the Machines
Discussion Leader: Fiorella Ruggiu (Novartis Institutes for BioMedical Research, USA)
9:00 am - 9:15 am
Zied Gaieb (University of California, San Diego, USA)
"D3R Grand Challenge 2: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies"
9:15 am - 9:20 am
Discussion
9:20 am - 9:35 am
Bharath Ramsundar (Stanford University, USA)
"One Shot Learning for Low Data Drug Discovery"
9:35 am - 9:40 am
Discussion
9:40 am - 9:55 am
Dante Pertusi (Merck & Co., Inc., USA)
"Prospective Assessment of Virtual Screening Heuristics Derived Using a Novel Fusion Score"
9:55 am - 10:00 am
Discussion
10:00 am - 10:15 am
Priyanka Banerjee (Charité - Universitätsmedizin Berlin, Germany)
"Computational Methods for the Prediction of Chemical Toxicity"
10:15 am - 10:20 am
Discussion
10:20 am - 10:35 am
Ambrish Roy (Vertex Pharmaceuticals, USA)
"Harnessing the Power of Implicit Social Relationship Algorithms for Off-Target Activity Prediction"
10:35 am - 10:40 am
Discussion
10:40 am - 10:55 am
Nadine Schneider (Novartis Institutes for BioMedical Research, Switzerland)
"Chemical Topic Modeling: Exploring Molecule Datasets Using a Common Text-Mining Approach"
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
Mentorship Component: CAMD: Career-Accelerating Mentoring Discussion
Discussion Leader: Aysegul Ozen (Pfizer, USA)
1:30 pm - 2:30 pm
Panel Discussion
Mentorship Component: CAMD: Career-Accelerating Mentoring Discussion
Paul Czodrowski (EMD Serono, Germany)
Matthias Rarey (University of Hamburg, Germany)
Patrick Walters (Relay Therapeutics, USA)
2:30 pm - 3:00 pm
Evaluation Period
Fill in GRS Evaluation Forms
3:00 pm
Seminar Concludes