[Dock-fans] About Int_energy

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


Hi,

http://dock.compbio.ucsf.edu/DOCK_6/dock6_manual.htm#InternalEnergyCalculation

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. 

 
Regards
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!

Regards

Tao




_______________________________________________
Dock-fans mailing list
Dock-fans at mailman.docking.org
http://mailman.docking.org/mailman/listinfo/dock-fans
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://mailman.docking.org/pipermail/dock-fans/attachments/20111121/61fd644a/attachment.html 


More information about the Dock-fans mailing list