[Dock-fans] About Int_energy

Sudipto Mukherjee sudmukh at yahoo.com
Mon Nov 21 16:48:23 PST 2011



The internal energy is a rough measure of the internal strain for the docked ligand conformation. It is primarily used to ensure that docked conformations sampled are reasonable. It is not meant to be used to pick potential hits. 

Sudipto Mukherjee

 From: wascm <wascm at 126.com>
To: dock-fans at mailman.docking.org 
Sent: Sunday, October 2, 2011 8:03 AM
Subject: [Dock-fans] About Int_energy

Hi Team,

I want to get some suggestions on selection of potential hits from the result of a virtual screen with dock. 

The internal energy (Int_energy) related to the stability of the complex. Is there a referenced threshold bellow which the hit is appropriate for further experimental assay?

Thank you very much!



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