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).