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.

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

Agendas

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