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Contents
 
Introduction
Help Videos
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
 Bioisostere 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
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15.6 Virtual Screen: Find Best Replacement Group
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Available in the following product(s): ICM-Pro | ICM-VLS | ICM-Chemist-Pro

This option allows you to screen a database of substituents. You can use the ICM "in built" substituents or a database of your own.

To find best replacement group for selected atom:

  • Setup the ligand and receptor.
  • Select the atom you want to add a new replacement group to.
  • Click on the Advanced/Find Group button.
  • A dialog box as shown below will be displayed. Select whether you want the substituent score only to be evaluated (quick) or the full binding score.
  • Select whether you want to screen the modifying groups built into ICM (see sarray of smiles called LIGAND.modifiers) or a table of your own modifier groups. If you choose your own table you will need to load the table (sdf file) into ICM and enter the name of the table into this dialog box or you can add modifiers to the sarray of smiles called LIGAND.userModifiers.
  • ICM will add each fragment to the target atom and sample the energy and return a table ranked by score.


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