May 25th, 2012
Schrödinger at the 15th Annual Hellenic Symposium on Medicinal Chemistry in Athens, Greece

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.

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).

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,
     hydrophobic/hydrophilic maps
  - 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