16th Annual European User Meeting, London, England

September 21, 2016 to September 23, 2016

We are pleased to welcome you to the Schrödinger 16th Annual European User Meeting, to be held September 21st - 23rd, 2016 at One Whitehall Place in London, England.

Continuing the tradition of excellent scientific discourse, this year's meeting will include a new open panel discussion, along with the hands-on 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.


Agenda 

Day 1, September 21

13:00 - 13:30 Registration
13:30 - 14:35 Workshop 1: Introduction to Maestro 11 - Part 1  [read more]
Jas Bhachoo, Schrödinger  

  • Learn to use the Maestro 11 interface
  • “Select First” paradigm
  • Step-by-step demos of new panels
  • Conduct an exercise on your own
  • Conclude with reviewing the exercise together
  • Content is designed to help you through next application-driven workshop
14:35 - 15:30 Workshop 2: Exploring Conformational Space with Enhanced Sampling in Molecular Dynamics  [read more]
Davide Branduardi and Thomas Steinbrecher, Schrödinger
 
  • Using the new IFD/MD GUI to validate Docking Poses with Metadynamics MD
  • Beyond simple CV Metadynamics - How to access to more CVs beyond the GUI
  • A close look at Metadynamics convergence
  • Targeted MD as a tool for modelling major conformational changes
15:30 - 16:15 Coffee Break
16:15 - 17:15 (cont.) Workshop 2: Exploring Conformational Space with Enhanced Sampling in Molecular Dynamics  [read more]
Davide Branduardi and Thomas Steinbrecher, Schrödinger
 
  • Using the new IFD/MD GUI to validate Docking Poses with Metadynamics MD
  • Beyond simple CV Metadynamics - How to access to more CVs beyond the GUI
  • A close look at Metadynamics convergence
  • Targeted MD as a tool for modelling major conformational changes
17:15 - 18:15 Panel Discussion: Current and Future Applications of Free Energy Perturbation
Discussion Leader - Woody Sherman, Schrödinger
18:30 - 22:00 Networking Dinner


Day 2, September 22

08:00 - 08:30 Registration
08:30 - 09:30 Workshop 3: Introduction to Maestro 11 - Part 2  [read more]
Jas Bhachoo, Schrödinger
 
  • Advanced skills in Maestro 11
  • Discussion of additional panels and features
  • Step-by-step demos
  • Conduct an exercise on your own
  • Conclude with reviewing the exercise together
  • Content is designed to help you through next application-driven workshop
09:30 - 10:30 Workshop 4: Schrödinger's New Pharmacophore Modelling Package: Re-engineering pharmacophore perception  [read more]
Daniel Cappel and Jianxin Duan, Schrödinger
 
  • Perceptions of intuitive and interpretable pharmacophores from a selection of actives and inactives
  • Generation of pharmacophores using protein structures
  • Fast and reliable database generation and screening
  • Case study - Pharmaceutical target
10:30 - 11:00 Coffee Break
11:00 - 12:00 (cont.) Workshop 4: Schrödinger's New Pharmacophore Modelling Package: Re-engineering pharmacophore perception  [read more]
Daniel Cappel and Jianxin Duan, Schrödinger
 
  • Perceptions of intuitive and interpretable pharmacophores from a selection of actives and inactives
  • Generation of pharmacophores using protein structures
  • Fast and reliable database generation and screening
  • Case study - Pharmaceutical target
12:00 - 13:00 Workshop 5: Assessing Chemical Stability and Degradation of Active Pharmaceutical Ingredients  [read more]
Jacob Gavartin and Jas Bhachoo, Schrödinger  

  • Descriptors associated with chemical stability
  • Automated bond dissociation energy calculations
  • pKa calculations with Jaguar
13:00 - 14:30 Lunch Break
14:30 - 15:00 Alexander Hillisch, Bayer Pharma AG
15:00 - 15:30 Alessio Lodola, University of Parma
15:30 - 16:00 Bart Lenselink, University of Leiden
16:00 - 16:30 Denis Bucher, Galapagos
16:30 - 17:15Coffee Break
17:15 - 17:45Daniel Kuhn, Merck KGaA
17:45 - 18:15Woody Sherman, Schrödinger
18:15 - 18:45Laurent Schio, Sanofi
18:45 - 23:00 UGM Dinner


Day 3, September 23

08:00 - 08:30 Registration
08:30 - 09:00 Zoe Cournia, Academy of Athens
09:00 - 09:30 Patrick Schopf, Astex Pharmaceuticals
09:30 - 10:00 Bernd Kuhn, Roche
10:00 - 10:30 Coffee Break
10:30 - 11:00 David E. Clark, Charles River Laboratories
11:00 - 12:30 Richard Friesner, Columbia University
12:30 - 14:00 Lunch & End of eUGM

*Please Note: The agenda is subject to change

Poster Submission

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

2016_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. 

15th Annual eUGM Summary and Perspective

If you would like to view the meeting summary and attendee reviews from last year's meeting, the 15th Annual European User Meeting, please click here.

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