Schrödinger Applications Scientist Jas Bhachoo and Senior Scientist Susanne Salzmann will be hosting a workshop from 9.30 to 16.30 on Wednesday, April 18th, 2012 in Warsaw, Poland. This workshop is being co-hosted with the Interdisplinary Centre of Mathematical and Computational Modeling (ICM). 

Agenda

09.30         Welcome and introduction
09.45         Session I: Lead finding - Exploring various approaches
                      - How to decide which lead series to move on with
                      - Library comparison, analysis, and hole filling
                      - Cheminformatics analysis
                      - Shape-based screening        
                      - Virtual screening
                      - R-group analysis, core hopping
12.00         Lunch break
13.00         Session II: Efficient usage
                      - Workflows and command line examples
14.40         Session III: GPCR Modeling - Integrated tools in Schrödinger software
                      - Generating alignments
                      - Homology modeling of GPCRs
                      - Prime refinement modules
                      - Induced Fit Docking to tune a model for a particular ligand series
                      - Selecting a reasonable model: Observations with docking and
                        pharmacophores
15.30          Session IV: Introduction to Schrödinger QM tools and methods
                      - Introduction to the Jaguar interface
                      - Introduction to functionals and basis sets
                      - Geometry optimization, symmetry, and frequencies
                      - Calculating and visualizing properties
                      - A selection from Hot-Topics (NMR shifts, pKas, Spectra, QSite)
16.15         Summary and discussion
16.30         Close

Registration

If you wish to participate, please register here.