19th Annual European User Group Meeting, Berlin, Germany
We are pleased to announce that the 19th Annual Schrödinger European User Group Meeting will be held September 25th - 27th, 2019 at the Hotel Adlon Kempinski in Berlin, Germany.
During this year’s European User Group Meeting we will jointly explore both concept and components of Schrödinger’s Molecular Design Platform. We will show how our various technologies unite with a project team’s expertise to drive design projects forward and to increase research productivity overall. The meeting will comprise several events: a full day drug-discovery themed workshop, interactive panel discussions, and application-based presentations from users of our software.
Central to the workshop will be a structure-based design story that will draw upon the full spectrum of science and technology within Schrödinger's Maestro interface and Enterprise Informatics offerings. The narrative will begin with classical ideation, reflecting typical design workflows and the need for free-flowing communication between modelers and chemistry colleagues. Having validated our physics-based methods, we will investigate potential synergies with modern machine-learning techniques to map-out larger regions of chemical space and allow real-world experiments to concentrate on the most promising molecules.
Panel discussions with high-profile industry participants will be on “Molecular Design in 2025” and “Structure-based Modeling using in-silico Structures.” There will be a series of presentations by users of our software and by Schrödinger scientists on recent scientific developments and their effective use.
I would like to welcome you to join your colleagues and us in the Hotel Adlon in Berlin for three days. You can also view the recap of last year's meeting here.
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Dr. Jörg Weiser, Managing Director, Schrödinger
Registration
The eUGM 2019 registration fee is €400 + VAT.
Please note: Registration for the eUGM 2019 has closed. Please email europe_ugm@schrodinger.com if you would like to inquire about registration or if you have any other questions.
Hotel Recommendations
Please see below for the suggested hotels:
Hotel Adlon
Hotel Melia
Meeting Location
Hotel Adlon Kempinski Berlin
Unter den Linden 77
10117 Berlin
Germany MAP
Confirmed Speakers
Discovery of the Mineralocorticoid Receptor clinical candidate AZD9977 Anders Hogner from AstraZeneca |
From Seven Million to Four – Identifying novel covalent binders for KRASG12C Clara Christ from Bayer |
Next generation docking and scoring: Pre-release results for WScore and IFD-MD Richard Friesner from Columbia University |
Identifying small molecule inhibitors of Fascin 1 using fragment-based drug discovery Angelo Pugliese from Cancer Research UK Beatson Institute |
How LiveDesign has changed life at Galapagos Miriam Lopez Ramos from Galapagos |
Free Energy Perturbation for GPCR Structure-Based Drug Design Francesca Deflorian and Chris de Graaf from Sosei Heptares |
Induced Fit Docking and Loop Refinement Strategies to Predict and Validate Ligand Binding Effects at TRAP1 Mariarosaria Ferraro from National Research Council of Italy (CNR) |
The Schrödinger Drug Discovery Platform: An Integrated Computational Approach to Drug Design Robert Abel from Schrödinger |
LiveDesign: Integrative Enterprise Informatics for supporting real-world workflows Erin Davis from Schrödinger |
Ich bin ein Live-Designer Christophe Poitevin from Servier |
Agenda
This year's agenda will also include the "Drug Discovery with the Schrödinger Platform" workshop.
Wednesday, September 25
08:00 | Registration |
09:00 | Welcome and Introduction to the Workshop Jas Bhachoo and Daniel Robinson, Schrödinger |
09:15 | Drug Discovery with the Schrödinger Platform Workshop Part I - Understanding your Target (see below for workshop description) |
10:30 | Coffee Break |
11:00 | Drug Discovery with the Schrödinger Platform Workshop Part II - Making Sense of SAR (see below for workshop description) |
12:30 | Lunch |
14:00 | Drug Discovery with the Schrödinger Platform Workshop Part III - Employing FEP+ at Scale (see below for workshop description) |
16:00 | Coffee Break |
16:30 | Drug Discovery with the Schrödinger Platform Workshop Part IV - Putting it all Together (see below for workshop description) |
18:00 | Break |
18:30 | Networking Dinner at Hotel Restaurant Sra Bua |
Thursday, September 26
08:00 | Registration |
09:00 | Opening Discourse Thomas Steinbrecher and Jörg Weiser, Schrödinger |
Presentations: LiveDesign in Drug Discovery | |
09:15 | How LiveDesign has changed life at Galapagos Miriam Lopez Ramos, Galapagos |
09:45 | Ich bin ein Live-Designer Christophe Poitevin, Servier |
10:15 | Discussion |
10:45 | Coffee Break |
11:15 | LiveDesign: Integrative Enterprise Informatics for supporting real-world workflows Erin Davis, Schrödinger |
Presentations: Working on Challenging Targets | |
11:45 | Identifying small molecule inhibitors of Fascin 1 using fragment-based drug discovery Angelo Pugliese, Cancer Research UK Beatson Institute |
12:15 | Discussion |
12:30 | Lunch |
14:00 | Free Energy Perturbation for GPCR Structure-Based Drug Design Francesca Deflorian and Chris de Graaf, Sosei Heptares |
14:30 | Induced Fit Docking and Loop Refinement Strategies to Predict and Validate Ligand Binding Effects at TRAP1 Mariarosaria Ferraro, Institute of Chemistry of Molecular Recognition (ICRM), Milan |
15:00 | Discussion |
15:30 | Coffee Break |
Plenary Lecture and Panel Discussion | |
16:00 | The Schrödinger Drug Discovery Platform: An Integrated Computational Approach to Drug Design Robert Abel, Schrödinger |
16:45 | Panel Discussion hosted by Pieter Stouten, Galapagos: Molecular Design in 2025 |
17:30 | Break |
18:00 | Bus Transfer to Dinner |
18:30 | eUGM Off-site Dinner at Wasserwerk |
Friday, September 27
08:30 | Registration |
Presentations: Drug Discovery Case Studies | |
09:00 | From Seven Million to Four - Identifying novel covalent binders for KRASG12C Clara Christ, Bayer |
09:30 | Discovery of the Mineralocorticoid Receptor clinical candidate AZD9977 Anders Hogner, AstraZeneca |
10:00 | Discussion |
10:30 | Coffee Break |
Plenary Lecture and Panel Discussion | |
11:00 | Next generation docking and scoring: Pre-release results for WScore and IFD-MD Richard Friesner, Columbia University |
12:00 | Panel Discussion hosted by Richard Friesner, Columbia University: Structure-Based Modeling Using In Silico Structures |
12:45 | Lunch and Final Discussions |
14:15 | End of 2019 User Group Meeting |
Workshop Details
This year’s workshop will be an illustration of what Schrödinger’s Platform might look like in the context of a retrospective study using the HIV protease target. A number of tools will be applied to the design of an initial hit compound that exhibits low potency, in order to achieve a more potent lead like inhibitor, where we will attempt to tackle typical hurdles that might arise during the course of a real drug design project.
The workshop will consider:
- How to extract starting data using Automated Compound Extraction tool ACE
- How to get a feel for the target using SiteMap, WaterMap for hydration analysis, and Molecular Dynamics in order to start virtual SAR design
- The exploration of many SARs, where FEP will be used to validate and rationalize ideas
- How to dig into FEP calculations to understand predictions beyond a single predictive number: We will discuss desolvation penalties and force field usage
- The use of Core Hopping to distinguish how different methods can offer complementary ideas for project progression. This includes the use of GPU Shape among other tools
- The use of experimental data and its interplay with the design process
- The use of custom Python scripts to make FEP predictions more amenable to modelers and chemists allowing for more concise decisions to be made
- The exploration of active learning and generative models to see how they complement traditional design: Can they answer the same questions, in a faster time frame?
- Demonstration of this study via Maestro and LiveDesign
Roundtable Discussion
During lunch and coffee breaks throughout the meeting, a Schrödinger-hosted roundtable discussion will take place to highlight relevant topics of the industry. The discussions will be held on the indicated tables in the coffee break rooms on Thursday and Friday. Limited seats are available, please sign up for any of the discussion rounds during conference registration.
Topics | Hosts |
Thursday 10:45-11:15 - Coffee Break I | |
Space Odysseys: On the ways to journey through hyper-sized chemical spaces | Carsten Detering and Tim Knehans |
Separating Hype and Reality: AI in Drug Discovery | Jörg Weiser and Stephan Ehrlich |
Hit Discovery Tools as part of the Platform | Steven Jerome and Daniel Cappel |
Thursday 12:30-14:00 - Lunch Break | |
Modeling for Medicinal Chemists: Ligand Designer, Education and Growing Knowledge in the Community | Jas Bhachoo and Noeris Salam |
LiveDesign: Integrative enterprise informatics for supporting real-world workflows | Erin Davis and Noj Malcolm |
Design and Development of Biologics with the Schrödinger Platform | Jianxin Duan and Daniel Cannon |
Thursday 15:30-16:00 - Coffee Break II | |
Materials Science Tools in Life Sciences: Formulation, Characterization, Stability and Reactivity | Jacob Gavartin and Adrian Komainda |
Cost-effective, Scalable, Cloud-based IT Infrastructure for the Platform | Felix Wolfheimer and Robin Chaudret |
Automation and Pipelining with KNIME and Python | Tatjana Braun and Jean-Christophe Mozziconacci |
Friday 10:45-11:15 - Coffee Break I | |
What Quantum Chemistry can do for your Drug Discovery Project | Stephan Ehrlich and David Rinaldo |
Cost-effective, Scalable, Cloud-based IT Infrastructure for the Platform | Felix Wolfheimer and Robin Chaudret |
Space Odysseys: On the ways to journey through hyper-sized chemical spaces | Carsten Detering and Tim Knehans |
*The agenda is subject to change