May 15th-16th, 2012
Schrödinger Workshops "Computational Drug Discovery" in Barcelona, Spain

We are pleased to invite you to attend the Schrödinger Workshops on May 15th and 16th 2012 at CESCA facilities in Barcelona: Centre de Serveis Científics i Acadèmics de Catalunya, Gran Capità, 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 software users familiar with our suite and those 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.


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, and institution to Katia Dekimeche ( and specify which day(s) you wish to attend.


May 15, 2012,  14.00-16.30
                    Learn how to use Maestro 
14.00          Welcome and introduction
14.15          Session I: Using Maestro for small molecule studies 
                      - 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 how to use the import panel
                      - Superimpose in the context of the protein environment 
15.15          Session II: Using Maestro for a simple docking study and useful workflows 
                      - Protein preparation 
                      - Glide grid generation 
                      - Glide docking 
                      - Post-docking analysis with SIFts
16.15         Summary and discussion 
16.30         Close  

May 16, 2012, 09.15-17.30
                    All-day workshop on structure-based and ligand-based
                    computational approaches to drug discovery
09.15          Welcome and introduction 
09.30          Session I: Structure based virtual screening
                      - Target structure prediction, refinement and characterization, 
                         2D data reduction with filtering of small molecules, followed
                         by 3D chemical and conformational preparation 
                      - Virtual screening: Docking
                      - Post-docking analysis with clustering, SIFts
                      - Energetics-based pharmacophores and screening 
13.15         Lunch break 
14.30         Session II: Ligand-based virtual screening
                      - Lead finding- Exploring various approaches
                      - Cheminformatics analysis
                      - Shaped-based screening and enrichments
                      - Energetics-based pharmacophores and screening databases
                      - Library comparison, analysis, and hole filling
                      - R-group analysis, core hopping 
17.00         Summary and discussion 
17.30         Close