HPC @UPV/EHU

Details

The Schrödinger Workshops to take place on May 15th and 16th 2012 at CESCA facilities in Barcelona:

Centre de Serveis Científics i Académics de Catalunya, Gran Capitán , Annexus Building, 08034 Barcelona, Spain.
http://www.cesca.cat/

Topics

The first afternoon session is primarily an introduction and suitable to attend if you are a beginner, or have never worked with Schrödinger’s suite of programs.

The second day is a full day session for regular software users and beginners who attended the first session.

These workshops include theory and hands-on sessions to improve everyone’s skills on-site together with Jas Bhachoo, Senior Applications Scientist at Schrödinger.

The focus will be on structure-based and some ligand-based methods and their application in drug discovery.

Agenda

The agenda is as follows:

Tuesday the 15th of May 2012 – Afternoon Session 14.00-16.30

Learn How to Use Maestro
Using Maestro for Small Molecule Studies
How to:

•  build a small molecule
• clean up a molecule with simple minimization
• run a conformational search
• use the Project Table for organizing your work
• superimpose two or more molecules (and to use the import panel)
• superimpose in the context of the protein environment

Using Maestro for A Simple Docking Study – Useful Workflows

• Protein Preparation
• Glide Grid Generation
• Glide Docking
• Post Docking Analysis with SiFTS

Wednesday the 16th of May 2012 – All day session 09.30-17.00

09.30     Welcome and Introduction
09.45     Session I:
Target structure prediction, refinement and characterization
Small molecule preparation with conformational searching
Virtual screening: Docking
13.00     Lunch Break
14.00     Session II:
Post docking analysis with clustering, SIFts, and extra-precision algorithms
Virtual screening: Structure-based pharmacophore screening and shaped-based screening
Data reduction and filtering using 2D approaches
16.30     Summary and Discussion
17.00     Close

Registration

This workshop is being offered free of charge but we ask you to register as space is limited. To register, please e-mail your name, title, institution to Katia Dekimeche Katia.Dekimeche@schrodinger.com  and specify which day(s) you wish to attend.

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