ADL: question about library screening

Sameer P. Kawatkar kawatkar at chem.uga.edu
Thu Feb 24 19:48:01 PST 2005


Hello everybody,
I looked some of the mails related to virtual screening of a library using
autodock. In those mails people talked about using mkdpf3 for preparing
.dpf files. I guess we can use mkgpf3 similar to mkdpf3 to prepare gpf
files and maps for the ligands.
My question is, does mkgpf3 program puts the center of grid at the center
of macromolecule by default? If yes and we need to center the grid on a
perticular atom or point how do we do that?
I am trying to screen NCI set against my target. Thanks in advance for
your help.


-- 
Sameer P. Kawatkar,
Prof. Geert-Jan Boons's Group,
Complex Carbohydrates Research Center,
University of Georgia,
315 Riverbend Road,
Athens, Georgia 30602




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