Workshop: Structure-Based Methods in Typical Computational Drug Design Case Studies
Date and Time: Oct 15th from 9.30 to 16.30
Location: Room H33, Building C(10), Institute Mathematics and Physics, Level 2, Auf der Morgenstelle 10, 72076 Tübingen
Lecturer: Jas Gata-Aura, Schrödinger GmbH
Organizers: Eberhard-Karls-Universität Tübingen, ZBIT and ZDV with support from Schrödinger Inc. (http://www.schrodinger.com/)
The number of participants is limited and seats are allocated on a "first come, first served" basis.
The workshop has two parts (morning presentation and afternoon hands-on) and you are welcome to
choose if you attend only the first one, or both.
Participation is free of charge, but to register please email to
werner.dilling(at)uni-tuebingen.de or sandra.gesing(at)uni-tuebingen.de.
In this workshop the Schrödinger Suite will be used which is a molecular modeling platform.
Following Schrödinger modules will be covered: Protein Preparation, Ligand Preparation,
CombiGlide, GlideXP and Induced-Fit Docking
CombiGlide will be used to prepare and screen a large combinatorial virtual library in a real
life study, where we try to find potent p38 MAP Kinase inhibitors. CombiGlide will generate a
focused library where we will inspect the Structure Activity Relationship for each attachment point and
understand how to apply typical filtering rules used in Pharmaceutical Companies. We will also
concentrate on the new docking descriptors within GlideXP and show how they can be useful in
ranking compounds, and finally address protein flexibility in a range of target classes.