18th Annual European User Meeting, Rome, Italy

September 26, 2018 to September 28, 2018

We are pleased to welcome you to the Schrödinger 18th Annual European User Meeting, to be held September 26th - 28th, 2018 at the Grand Hotel Plaza in Rome, Italy.

Continuing the tradition of excellent scientific discourse, this year's meeting will include workshops and presentations from users in industry and academia. There will also be opportunities to discuss and network with experts in the field of computational chemistry. If you would like an example of what to expect, please click here to view last years agenda.

Following positive feedback, this year we'll be hosting another panel discussion on "Drug Discovery Design Process - Opportunities for Process Reengineering?"

Agenda 

Wednesday, September 26

08:30 - 09:00 Registration
09:00 - 09:15Welcome and Opening
Thomas Steinbrecher, Schrödinger
09:15 - 10:15 Workshop 1: The Drug Designer's Toolkit of QM Methods: Understanding pKa, reactivity, tautomer stability, and more on an ab initio level (part 1)  [read more]
Stephan Ehrlich, Schrödinger  

Quantum chemistry is an invaluable addition to the modeler’s toolbox: it addresses problems that cannot be treated by classical molecular mechanics, be it because of accuracy, or because classical methods just can not describe the process. However, QM methods are often deemed computationally expensive and difficult to use. The workshop will explore established tools as well as new developments in Schrödinger’s fast and accessible QM toolkit:
  • Accurate pKa prediction with Jaguar pKa
  • Enumeration and ranking of tautomers with AutoConf
  • Modeling chemical reactions with AutoTS: Reactivity, selectivity and more
  • Understanding non-covalent interactions and hydrogen bonding
10:15 - 10:45Coffee Break
10:45 - 11:45Workshop 1: The Drug Designer's Toolkit of QM Methods: Understanding pKa, reactivity, tautomer stability, and more on an ab initio level (part 2)
12:00 - 13:30Lunch
13:30 - 15:30 Workshop 2: Using Python within Maestro: An introduction for non-programmers  [read more]
Katalin Phimister and Davide Branduardi, Schrödinger
 
In this workshop we will explore interactive Python (iPython) within the Maestro interface. The purpose will be to demonstrate how to capitalise on Maestro’s existing functionalities, and provide some useful starting points for non-programmers with many references to documentation. Scripting experience, although beneficial, is not required. You will learn how to:
  • Access to iPython interface from Maestro
  • Interact with project table and entries
  • Modify atom-level properties
  • Modify the structures
  • Augment Maestro plotting capabilities

15:30 - 16:00 Coffee Break and Poster Session
16:00 - 18:00 Workshop 3: Flexible Compound Library Enumerations: Expanding hits into novel chemical space  [read more]
Tatjana Braun and Preeyantee Ghosh, Schrödinger
 
Exploration of chemical space is an integral part of drug discovery, and in this workshop we will explore Schrödinger's latest enumeration capabilities. We will show how they can support you in various design objectives ranging from R-group or core optimization, to finding bioisosteres and expanding chemical space prior to virtual screening campaigns.
  • Bioisostere and R-group enumeration using custom or predefined isosteres and libraries
  • Hit expansion workflow for identifying compounds that are structurally related to a set of probe molecules
  • PathFinder and Reaction-Based Enumeration to rapidly generate idea molecules with significant diversity and high probability of being synthesizable
18:00 - 18:30Break
18:30 - 22:00 Networking Dinner


Thursday, September 27

08:45 - 10:30 Workshop 4: Modelling Covalent Inhibitors: From ligand binding to free energy predictions  [read more]
Thomas Steinbrecher and Preeyantee Ghosh, Schrödinger
 
Covalent ligands remain an interesting niche area for drug design applications. The covalent ligand-receptor bond traditionally poses difficulties for many modelling tools, but the questions asked remain the same: screening of libraries for promising compounds, ranking them by potency and ligand property predictions. In this workshop, we will follow a case study of covalent ligand design including free energy scoring.
  • Overview of covalent ligands tools in the Schrödinger suite
  • Use our covalent docking protocol to predict binding poses
  • Effortlessly set up covalent ligand FEP+ calculations in Maestro
  • Review Analysis and Interpretation of Results
10:30 - 11:00Coffee Break
11:00 - 11:05Introduction to Presentations
Jörg Weiser, Schrödinger
11:05 - 11:35 Barbara Garofalo, Angelini
Combined computational approaches in the discovery and optimization of novel bacterial topoisomerase inhibitors
11:35 - 12:05Agostino Bruno, IFOM
Application of a Hybrid Covalent Docking/QM Protocol to Prioritize Covalent Inhibitors
12:05 - 13:30Lunch
13:30 - 14:00Bruck Taddese, MedImmune
Applications of Current Computational Tools for Antibody Development
14:00 - 14:30Anke Steinmetz, Sanofi
In silico property predictions of therapeutic antibodies
14:30 - 15:00Chris de Graaf, Heptares
Crafted Structure-Based GPCR Drug Design
15:00 - 15:30Gerhard Hessler, Sanofi
Optimization of biological activity and biophysical properties of proteins and peptide
15:30 - 16:00 Coffee Break and Poster Session
16:00 - 16:30 Vineet Pande, Janssen
Structure-based design of nucleoside spiroamines as PRMT5 inhibitors
16:30 - 17:00Sander Nabuurs, LeadPharma
Hit identification strategies in a small biotech
17:00 - 17:30Mario Lobell, Bayer
Two Superheroes in Battle? WaterMap versus FEP+
17:30 - 18:15Robert Abel, Schrödinger
Accelerating Drug Discovery with Advanced Computational Modeling and Artificial Intelligence
19:00 - 22:00 eUGM Dinner


Friday, September 28

09:00 - 09:30Gary Tresadern, Janssen
Exploring free energy calculations at Janssen
09:30 - 10:30Richard Friesner, Columbia University
IFD+, WScore, and FEP+ for Biologics
10:30 - 11:00Coffee Break
11:00 - 11:45Keynote Lecture: Darren Green, GlaxoSmithKline
Quantitation and the Lead Optimization Process
11:45 - 12:30Panel Discussion: Drug Discovery Design Process - Opportunities for Process Reengineering?
Panelists:
- Rosa Buonfiglio, Senior Scientist, Computational Chemistry, Angelini, Rome
- Darren Green, Director of Molecular Design, GlaxoSmithKline, Stevenage, UK
- Gerhard Hessler, Head of Small Molecular Design, Sanofi, Frankfurt
- Herman Van Vlijmen, Senior Director, Computational Chemistry, Janssen, Beerse
- David Wilson, Senior Director & Global Head, Oncology Medicinal Chemistry, AstraZeneca, Cambridge, UK
- Jörg Weiser, Managing Director, Schrödinger
12:30 - 14:00Lunch & Final Discussions
End of 2018 European User Group Meeting

*Please Note: The agenda is subject to change

Poster Submissions

Poster submissions are welcome for review by e-mailing the title and short abstract directly to the UGM Team:

europe_ugm@schrodinger.com 

Registration

Registration for the 18th Annual European User Meeting has now closed.

Please note: The event will begin at 9:00am on Wednesday, September 26th; this is a change from previous years. We will also be utilizing cloud-based instances of Maestro throughout this this event and strongly recommend participants bring their laptop and mouse in order to participate.

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