Schrödinger Applications Scientist Jas Bhachoo will be hosting a workshop from 10:00 to 12:30 on Friday, May 25th, 2012 in Athens, Greece. The title of the workshop is "Molecular modeling for Medicinal Chemists - How computational chemistry adds value to drug discovery." This workshop will be a satellite workshop to the 15th Hellenic Symposium on Medicinal Chemistry (HSMC-15) held at the National Hellenic Research Foundation.
Additionally, Jas Bhachoo will be presenting "Hole filling and library optimization: Application to commercially available fragment libraries" on Friday May 25th, at 18:20-18:45. More information can be found at the symposium website.
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 (firstname.lastname@example.org).
Agenda for Satellite Workshop
Topic 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
Topic II: Analyzing the ligand in a receptor complex
- Visualizing a ligand in the context of its active site, surfaces with mapped properties,
- Inspecting different binding interactions: H-bonds, hydrophobic, bad-ugly contacts
Topic 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
Topic 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