[Dock-fans] missing entries after GB/SA rescoring

Terry Lang terry at cgl.ucsf.edu
Thu Oct 6 13:54:07 PDT 2005


Dear RyangGuk,

       Did you get any error messages in your out file in regards to the 
missing ligands?

Sincerely,
Terry


RyangGuk Kim wrote:

>hi, i'm new to DOCK and now trying GB/SA rescoring with it. i have found that sometimes several ligands are omitted after GB/SA rescoring. for example, i used an unfolded structure of a receptor, A, and ligands 1 to 7. i could dock A and 1 to 7 all successfully. then i rescored with GB/SA according to the introductory tutorial and found that ligands 3 and 4 were missing in the out file. does anyone know the reason for this? thank you very much. :)
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P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986

 





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