ADL: Vina and multiple receptor conformations

Ciaran Carolan ciaran.carolan at embl-hamburg.de
Thu Apr 9 09:50:01 PDT 2009


Hi all,
While it is extremely convenient and rapid to use vina for molecular 
docking on account of its calculation of docking grids automatically (ie 
without the use of autogrid as for autodock), sometimes I would find it 
useful to have access to the grid maps that are used. For example, I 
have used weighted average maps to calculate average affinities for 
different ligand atoms across a series of receptor conformations.
In the video tutorial, it is stated that vina uses grid maps that it 
calculates itself at the beginning of the runs. I wonder can vina be fed 
pre-calculated grid maps (for example, calculated with autogrid) that 
have been modified according to the users needs?

Any help would be greatly appreciated.

Kind regards,

Ciaran Carolan



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