April 27th, 2012
Schrödinger Workshop "Molecular Modeling for Medicinal Chemists" in Istanbul, Turkey

Schrödinger Applications Scientist Jas Bhachoo and Senior Scientist Susanne Salzmann will be hosting a workshop from 09:30 to 12:00 on Friday, April 27th, 2012 at Yeditepe University in Istanbul, Turkey. The title of the workshop is "Molecular Modeling for Medicinal Chemists - How computational chemistry adds value to drug discovery."

Agenda

 Session I: Ligands in 3D space
   - Visualizing a ligand in the 3D environment
   - Basic ligand preparation: Exploring ligands in 3D
   - Minimization, torsions, and conformations
   - Surfaces with mapped properties

 Session II: Analyzing the ligand in a receptor complex
   - Visualizing a ligand in the context of its active site, surfaces with mapped properties,               hydrophobic/hydrophilic maps
   - Inspecting different binding interactions: H-bonds, hydrophobic, bad-ugly contacts

Session III: Sharing your 3D-based ideas easily with your colleagues
  - Annotating and labeling images in the Maestro environment
  - Creating images in PowerPoint presentations
  - Sharing projects in a non-editable format

Session IV: Generating new ideas based on known actives
   - Superimposing conformations of a ligand
   - Superimposing in an automated way
   - Generating conformations on the fly
   - Superimposing a single ligand onto another ligand in the active site
   - On-the-fly ligand design: Modifying a ligand to generate new ideas
   - R-group analysis: How changes in structure affect activity

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).