Sep 13 2018 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
 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
10.4 Evaluate Ligand Score and Strain

Video |

After you have edited a ligand and re-docked or minimized it you can evaluate the Score and Strain for the ligand. Ideally a good modification to your ligand will lower the score.

About the Score

  • VlsScore = the ICM-VLS score used for ligand screening. The lower the Score the better the predicted interaction. VLS score is available with ICM-Pro + VLS and ICM-Chemist-Pro products. This score incorporates the strain of the ligand compared to the free state.
  • LigStrain = The strain of the ligand. Lower values = less strain.
  • Score = This score does not incorporate ligand strain. Therefore it is VlsScore - LigStrain. The lower the Score the better the predicted interaction.

To evaluate the Score and Strain:

  • Click on the "Recalculate Binding Score Button".

Edit Ligand

Copyright© 1989-2018, 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.