Jan 4 2018 Feedback.
Contents
 
Introduction
Reference Guide
Getting Started
Protein Structure
Molecular Graphics
Slides & ActiveICM
Sequences & Alignments
Protein Modeling
Cheminformatics
Learn and Predict
Docking
Virtual Screening
MolScreen
3D Ligand Editor
 Setup Ligand and Receptor
 Preferences
 Display Options
 Score and Strain
 Edit Ligand
 Screen Replacement Group
 Scan
 Dock or Minimize
 Dock Table
 Fragment Linking
 Restraints
 Docking Templates
 Flexible Groups
 Refinement
 Multiple Receptor Docking
 Covalent Docking
 Dock to APF
 Save Docked Complex
 Export Docking Project
 Close Project
Tables and Plots
Local Databases
ICM-Scarab
KNIME
Tutorials
FAQs
 
Index
PrevICM User's Guide
14.15 Multiple Receptor Docking
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Available in the following product(s): ICM-Pro | ICM-VLS | ICM-Chemist-Pro

| Video |

Multiple reecptor conformation docking has been shown to be an efficient way of incorporating receptor flexibility into ligand docking (see Bottegoni et al J.Med.Chem 2010). You can dock to multiple receptor conformations in the 3D ligand editor by selecting the superimposed structures receptor setup stage. 4D maps will be generated encompasing all the receptors selected.

Step 1: Read into ICM the reeptor conformations you would like to dock to. If you have a conformation stack already loaded into ICM (e.g. after modeling a loop region) ICM can use that.

Step 2:Setrup the initial ligand you would like to dock.

Step 3: Select the reecptors you would like to dock to. Make sure they are correctly superimposed.

Step 4: You will see that 4D maps have been generated and stored in the ICM Workspace.

Step 5: You can easily toggle between each receptor to display them.

Step 6: Click and hold on the docking button to select "Re-dock to multiple Receptors (4D).

Step 7: The docking will start running.

Step 8: Use the interactive table to view the results.

Step 9: Toggle through the results and view the score.


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