What is the difference between VLS Score and Score in the Ligand Editor?

[Andrew Orry]

Q.

I am using the 3D Ligand Editor - What is the difference between VLS Score and Score reported in the Ligand Editor?

A.

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".