Aug 4 2022 Feedback.
Help Videos
Reference Guide
Getting Started
Protein Structure
Molecular Graphics
Slides & ActiveICM
Learn and Predict
3D Ligand Editor
 Setup Ligand and Receptor
 Display Options
 Score and Strain
 Edit Ligand
 Screen Replacement Group
 Bioisostere Scan
 Dock or Minimize
 Dock Table
 Fragment Linking - Core Replacement
 Docking Templates
 Flexible Groups
 Multiple Receptor Docking
 Covalent Docking
 Dock to APF
 Save Docked Complex
 Export Docking Project
 Close Project
Tables and Plots
Local Databases
PrevICM User's Guide
10.6 Virtual Screen: Find Best Replacement Group

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.

After Editing the Ligand

Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved.
This document contains proprietary and confidential information of Molsoft, LLC.
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.