[Dock-fans] Ligands with As

Scott Brozell sbrozell at rci.rutgers.edu
Wed Nov 11 18:55:16 PST 2009


Hi,

On Mon, Nov 09, 2009 at 01:27:55PM -0600, Carlos P Sosa wrote:
> 
> Does anybody know if it is possible to dock with dock6.3 ligands that have
> As?

There are no parameters for arsenic.  The threshold for decent 
parameters for the basic DOCK scores is low; so it should be
straightforward to get and add them to eg vdw_AMBER_parm99.defn.
If you are planning sophisticated modeling starting with Amber Score
then the threshold could be a lot higher.  I think i heard that
there will be progress in the 'novel atom' area in a near future
antechamber.

Scott



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