19th Annual European User Group Meeting, Berlin, Germany

September 25, 2019 to September 27, 2019



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.

----
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

08:00Registration
09:00Welcome and Introduction to the Workshop
Jas Bhachoo and Daniel Robinson, Schrödinger
09:15Drug Discovery with the Schrödinger Platform Workshop
Part I - Understanding your Target (see below for workshop description)
10:30Coffee Break
11:00Drug Discovery with the Schrödinger Platform Workshop
Part II - Making Sense of SAR (see below for workshop description)
12:30Lunch
14:00Drug Discovery with the Schrödinger Platform Workshop
Part III - Employing FEP+ at Scale (see below for workshop description)
16:00Coffee Break
16:30Drug Discovery with the Schrödinger Platform Workshop
Part IV - Putting it all Together (see below for workshop description)
18:00Break
18:30Networking Dinner at Hotel Restaurant Sra Bua


Thursday, September 26

08:00Registration
09:00Opening Discourse
Thomas Steinbrecher and Jörg Weiser, Schrödinger
 Presentations: LiveDesign in Drug Discovery
09:15How LiveDesign has changed life at Galapagos
Miriam Lopez Ramos, Galapagos
09:45Ich bin ein Live-Designer
Christophe Poitevin, Servier
10:15Discussion
10:45Coffee Break
11:15LiveDesign: Integrative Enterprise Informatics for supporting real-world workflows
Erin Davis, Schrödinger
 Presentations: Working on Challenging Targets
11:45Identifying small molecule inhibitors of Fascin 1 using fragment-based drug discovery
Angelo Pugliese, Cancer Research UK Beatson Institute
12:15Discussion
12:30Lunch
14:00Free Energy Perturbation for GPCR Structure-Based Drug Design
Francesca Deflorian and Chris de Graaf, Sosei Heptares
14:30Induced 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
15:00Discussion
15:30Coffee Break
 Plenary Lecture and Panel Discussion
16:00The Schrödinger Drug Discovery Platform: An Integrated Computational Approach to Drug Design
Robert Abel, Schrödinger
16:45Panel Discussion hosted by Pieter Stouten, Galapagos: Molecular Design in 2025
17:30Break
18:00Bus Transfer to Dinner
18:30eUGM Off-site Dinner at Wasserwerk


Friday, September 27

08:30Registration
 Presentations: Drug Discovery Case Studies
09:00From Seven Million to Four - Identifying novel covalent binders for KRASG12C
Clara Christ, Bayer
09:30Discovery of the Mineralocorticoid Receptor clinical candidate AZD9977
Anders Hogner, AstraZeneca
10:00Discussion
10:30Coffee Break
 Plenary Lecture and Panel Discussion
11:00Next generation docking and scoring: Pre-release results for WScore and IFD-MD
Richard Friesner, Columbia University
12:00Panel Discussion hosted by Richard Friesner, Columbia University: Structure-Based Modeling Using In Silico Structures
12:45Lunch and Final Discussions
14:15End 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.

TopicsHosts
Thursday 10:45-11:15 - Coffee Break I 
Space Odysseys: On the ways to journey through hyper-sized chemical spacesCarsten Detering and Tim Knehans
Separating Hype and Reality: AI in Drug DiscoveryJörg Weiser and Stephan Ehrlich
Hit Discovery Tools as part of the PlatformSteven Jerome and Daniel Cappel
Thursday 12:30-14:00 - Lunch Break 
Modeling for Medicinal Chemists: Ligand Designer, Education and Growing Knowledge in the CommunityJas Bhachoo and Noeris Salam
LiveDesign: Integrative enterprise informatics for supporting real-world workflowsErin Davis and Noj Malcolm
Design and Development of Biologics with the Schrödinger PlatformJianxin Duan and Daniel Cannon
Thursday 15:30-16:00 - Coffee Break II 
Materials Science Tools in Life Sciences: Formulation, Characterization, Stability and ReactivityJacob Gavartin and Adrian Komainda
Cost-effective, Scalable, Cloud-based IT Infrastructure for the PlatformFelix Wolfheimer and Robin Chaudret
Automation and Pipelining with KNIME and PythonTatjana Braun and Jean-Christophe Mozziconacci
Friday 10:45-11:15 - Coffee Break I 
What Quantum Chemistry can do for your Drug Discovery ProjectStephan Ehrlich and David Rinaldo
Cost-effective, Scalable, Cloud-based IT Infrastructure for the PlatformFelix 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

 

Data Analysis and Visualization, Lead Optimization, Target Validation and Structural Enablement
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