17th Annual European User Meeting, Amsterdam, Netherlands

September 20, 2017 to September 22, 2017

We are pleased to welcome you to the Schrödinger 17th Annual European User Meeting, to be held September 20th - 22nd, 2017 at the Koepelkerk in Amsterdam, Netherlands.

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 to read a recap of last year's European User Meeting, please click here.

Following positive feedback, this year we'll be hosting another panel discussion on "MD and Enhanced Sampling."

Agenda 

Wednesday, September 20

13:00 - 13:30 Registration
13:30 - 13:35Welcome and Opening
Jianxin Duan, Schrödinger
13:35 - 14:30 Workshop 1: Tips and Tricks in Maestro 11  [read more]
Jas Bhachoo, Schrödinger  

  • Using the Maestro 11 interface
  • “Step by step demos of selected tasks
  • Tips and tricks to becoming a power user
14:30 - 15:30 Workshop 2: Command Line Tools and Scripting in Maestro 11  [read more]
Katalin Phimister, Schrödinger
 
  • Where to find command line tools
  • An overview of CL functionality and application areas
  • An introduction to customizing your own scripts
15:30 - 16:15 Coffee Break
16:15 - 17:45 Workshop 3: FEP+ - Beyond Affinity Calculations  [read more]
Thomas Steinbrecher, Schrödinger
 
  • Explore the domain of applicability of FEP+
  • Interactive sessions on the different FEP+ modes of operation:
    • Ligand selectivity
    • Solvation free energy
    • Protein stability
    • Protein/peptide affinity
  • Become familiar with the new FEP+ ligand optimization GUI, including on the fly idea generation
17:45 - 18:00Break
18:00 - 19:00 Panel Discussion: MD and Enhanced Sampling
19:00 - 22:00 Networking Dinner


Thursday, September 21

08:00 - 08:30 Registration
08:30 - 10:30 Workshop 4: LiveDesign 8.0 - New Tools and Features  [read more]
 
  • Interactive binding pocket exploration
  • User customizable models
  • Interaction with Maestro
10:30 - 11:00Coffee Break
11:00 - 12:30 Workshop 5: Biologics - Modeling with BioLuminate  [read more]
Christopher Negron, Schrödinger
 
  • Preparing a protein structure for modeling
  • Evaluating the quality of a structure
  • Assessing liabilities with the Protein Surface Analyzer
12:30 - 13:50 Lunch Break
13:50 - 14:00Introduction
Jörg Weiser, Schrödinger
14:00 - 14:30 

Chido Mpamhanga, LifeArc
From Low Affinity High Micro Molar Fragments to the First Selective Nanomolar Inhibitors
of Human Paics Enzyme with No X-ray Structures

14:30 - 15:00Mario Lobell, Bayer AG
Discovery of Rogaratinib (BAY 1163877) - a Novel and Selective pan-FGFR Inhibitor
15:00 - 15:30Pavel Yakovlev, Biocad
Bayesian Optimization for Small Molecule Hit Generation
15:30 - 16:00 Coffee Break
16:00 - 16:30 Manuela López de la Paz, Merz Pharmaceuticals GmbH
Modulation of the Stability of Botulinum Toxin A by Increasing the Stability of its Light Chain
16:30 - 17:00Johannes Maier, Schrödinger
A Computational Tool Set for the Detection of Liabilities in Bio-Therapeutics
17:00 - 17:30Kwame Amaning, Sanofi
Do Free Energy Perturbation Calculations Have a Role to Play in Improving Integrated
Fragment Based Drug Design Workflows?
17:30 - 18:00Thomas Steinbrecher, Schrödinger
Improving Applications of FEP+ in Lead Compound Optimization
18:30 - 19:30 Canal Boat Ride
19:45 - 22:00 eUGM Dinner


Friday, September 22

08:00 - 08:30 Registration
08:30 - 09:00 Rosella Ombrato, Angelini Research Center
Useful Modelling Approaches in the Discovery of Novel GSK-3b Inhibitors
09:00 - 09:30Christina Schindler, Merck KGaA
Relative Binding Affinity Prediction of Farnesoid X Receptor in the D3R Grand Challenge 2 using FEP+
09:30 - 10:00Katharina Meier, Bayer AG
Leading or Supporting Actor: Impact of binding free energy calculations on active drug discovery projects
10:00 - 10:40 Coffee Break
10:40 - 11:10 Giovanni Bottegoni and Juan Carlos Mobarec, Heptares
Metadynamics with Desmond and SuMTD to Predict Drug-GPCR Kinetics
11:10 - 12:30 Richard Friesner, Columbia University
Computational Methods for Ligand Design and Optimization: Free Energy Perturbation and Beyond
12:30 - 14:00 Lunch
End of 17th Annual 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

The registration fee is €400 + VAT; to register, please click here.

Please note: The UGM fee covers registration and food, but accommodations are NOT included in the registration fee.

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