May 16 2012 Feedback.
Contents
 
Introduction
How Tos & Videos
Getting Started
Protein Structure
Molecular Graphics
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ActiveICM
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Protein Structure Analysis
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Crystallographic Analysis
Homology & Modeling
3D Predict
Molecular Mechanics
Cheminformatics
Chemistry Menu
Docking
AQUASITES
3D Ligand Editor
 Setup Ligand and Receptor
 Preferences
 Pocket Surfaces
 Display Hbonds
 Energy Circles
 Re-Dock
 Fragment Linking
 Save docked ligand
 Edit Ligand
 Replacement Group
 Ligand Tethers
 Multiple Receptor Docking
 Dock apf
 Export Docking Project
Tables
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Tutorials
FAQs
 
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20.14 Export Docking Project.
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This option makes it easy to switch from the 3D ligand editor environment (ligedit tab) to the docking menu. All the docking setup steps you have created in the 3D ligand editor are converted so you can use the docking and screening options in the docking menu.

  • Setup the ligand and receptor in the ligedit tab. Perform edits to the ligand etc...
  • Click on the Advanced button in the ligedit tab
  • Click on Export to Docking Project
  • You can choose to run a docking job immediately with the current ligand or just create the docking files. Check or uncheck the Run Docking Job button.
  • The docking files will be placed in your working directory (Tools/Change Working Directory). The files will have the docking project name dock_name_of_receptor and be stored in a directory called dock_name_of_receptor
  • You can use these files to perform screening using the docking menu. For example you would set the project name as dock_name_of_receptor.


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