Archive for April, 2012

Schrödinger Workshops “Computational Drug Discovery” in Barcelona

April 18th, 2012



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.


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.


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


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  and specify which day(s) you wish to attend.




CESGA Computational Science Summer School (CCSSS12)

April 11th, 2012


El CESGA (Centro de Supercomputación de Galicia) convoca la 4ª edición de la “CESGA Computational Science Summer School (CCSSS12)”, que este año se celebrará entre el 2 y el 31
de Julio.

La CCSSS12 está principalmente dirigida a licenciados, ingenieros, investigadores y programadores, tanto del ámbito académico como empresarial, que desarrollen soluciones de software en los campos científico-técnicos, o que deseen mejorar su cualificación en Ciencia Computacional, desarrollar su carrera como programadores de aplicaciones cientí­ficas o de cálculo intensivo.

La escuela constará de varios cursos de formación teórico-prácticos y de tutorí­as personalizadas realizadas por el profesorado y el personal técnico  del CESGA.



  • Formación en técnicas de computación y nuevas herramientas de cálculo cientí­fico.
  • Mostrar los usos actuales de la ciencia computacional en diversas aplicaciones.

Más información

Puede encontrar información sobre los cursos, el calendario, información detallada (temarios, precios, etc) e inscripción en la web

Cualquier duda puede contactar con nosotros en la dirección de correo




4th International Course in Automated Functional Annotation and Data Mining

April 8th, 2012


  • Are you working in sequencing projects? (EST projects, Next Generation Sequencing, Microarray design, etc… )
  • Do you have thousands of novel sequences that need functional annotation?
  • Do you need a user-friendly tool to functionally analyze your data?


In this course you will learn tools and tips for functional annotation, visualization and analysis of novel sequence data making use of Blast2GO.

The course will be offered to 28 participants at 3 locations :

  1. LANGEBIO at Cinvestav, Irapuato, Mexico: May, 9 – 11, 2012. Registration: last day is the  9th of April
  2. UC Davis, Davis, California, US: July, 11 – 13, 2012. Registration is now open for early birds
  3. CIPF, Valencia, Spain: September, October 24 – 26, 2012. Registration opens the 1st of July

More information and course registration

Please visit