[Dock-fans] rotatable bonds

Sudipto Mukherjee sudmukh at yahoo.com
Sat Jul 28 01:23:57 PDT 2018


Hi Gyorgy,
You can use DOCK itself to calculate this. 

Run the ligands through DOCK in verbose mode and you should see the rotatable bonds reported. You do not need to select any sampling or scoring methods. 
Sudipto   

    On Friday, July 27, 2018, 6:52:35 PM GMT+5:30, Gyorgy Abrusan <gyorgy.abrusan at gmail.com> wrote:  
 
 Hi, 

I would like to ask what is the best way of calculating DOCK rotatable bonds of a ligand, (DOCK calculates them somewhat differently than other tools).

Best wishes, 
Gyorgy 
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