Docking and ligand strain - to be run in LiveDesign

Docks the compounds with Glide, minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. Calculates the conformation energy difference between the local and the global minima. Aligns the global minimum conformation on the initial binding pose.


This is a companion discussion topic for the original entry at https://kni.me/w/iJGGBYraqNa4Z1AT