Schrödinger Applications Scientist Jas Bhachoo and Senior Scientist Susanne Salzmann will be hosting a hands-on workshop from 9.30 to 16.00 on Thursday, April 19th, 2012 at the Warta Campus of the Poznan University of Technology, Lecture and Conference Center, Room 2.6.21 on the second floor, Piotrowo 2, in Poznan, Poland.

Agenda

09.30     Welcome and introduction
09.45     Session I: Preparation and virtual screening
                 - Data reduction and filtering using 2D approaches
                 - Target structure prediction, refinement, and characterization

                 - Small molecule preparation with conformational searching

                 - Virtual screening: Docking
12.15     Lunch break
13.15     Session II: Post-docking analysis
                 - Post-docking analysis with clustering, SIFts, and extra-precision algorithms

                 - Virtual screening: Structure-based pharmacophore screening and
                    shaped-based screening

14.30     Session III: 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)
15.45     Summary and discussion
16.00     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, and institution to Annette Höglund (annette.hoeglund@schrodinger.com).