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.


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 (

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