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Docking post-processing

This directory contains 3 workflows.

IconBinding pose strain 

It minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. The energy difference between […]

IconInteraction surface 

Adds the binding pocket interaction surface generated with SiteMap. [32391] 21.3.0 See details in https://kni.me/w/RTAj4YehKE4nNegX

IconLow energy conformations 

It runs a MacroModel or ConfGen conformational search on structures prepared with LigPrep. Optionally align them on a reference to inspect the […]