Molecular Modeling with Schrödinger-Suite Workshop @ LRZ

Date: Wednesday December 04, 2019 09:00 - 17:00
LRZ Building, University campus Garching, near Munich

Drug Discovery with Schrödinger Suite

This workshop will be an illustration of how Schrödinger's modelling platform can be used in the context of present-day drug discovery programs. Using hands-on exercises and interactive presentations, we will guide you through an entire workflow with all steps ranging from target analysis and preparation over compound library enumeration to a virtual screening cascade involving shape-based and structure-based methods.
Advanced visualization tools are also provided e.g: an overview of the virtual reality tools developed within NOMAD (, LRZ CAVE, HTC Vive and Google Cardboard.


Wednesday, December 04, 2019, Kursraum 2
09:00 - 12:00  Drug Discovery with Schrödinger Suite (Schrödinger experts) - Part 1 -
During this day, you will get introduced to the following Schrödinger tools and workflows:
  • Target analysis and preparation: Protein Preparation Wizard, Sitemap, Watermap, and Molecular Dynamics using Desmond GPU
  • Compound enumeration to generate a synthetically feasible library as the starting point for a virtual screening: Pathfinder, Reaction-based Enumeration, LigPrep
  • Compound evaluation/Virtual screening using a combination of ligand- and structure-based approaches: Shape GPU, Glide, FEP+
12:00 - 13:00 Lunch Break 13:00 - 15:00 Drug Discovery with Schrödinger Suite (Schrödinger experts) - Part 2 - 

15:00 - 17:00 HTC Vive and Google Cardboard (LRZ-Staff)



Photos: Participants of the Schrodinger Workshop 2017


The event is provided free of charge for the participants.


32 attendees

Gained Skills: 

After this workshop, participants ... 

  • ... will have a detailed understanding of the essential MD with Schrodinger simulations

  • ... will have gained knowledge about Molecular Visualization 

  • ... will be able to do interactive Molecular Modelling (IMD) with VMD 

  • ...

Language: English

Schrödinger Software experts : Dr. Tatjana Braun, Dr. Tim Knehans

LRZ-Staff: Dr. Momme Allalen, Dr. Ruben.Garcia.Hernandez

Registration: Via the LRZ registration form. Please choose course "HMMS1W19"
Contact: Dr. Momme Allalen (LRZ)