2019-12-04 Molecular Modeling with Schrödinger-Suite Workshop @ LRZ (HMMS1W19)

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 (https://nomad-coe.eu/), LRZ CAVE, HTC Vive and Google Cardboard.

Agenda:

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

Fees

The event is provided free of charge for the participants.

Capacity

32 attendees