ADL: Question

jbaek7@uiuc.edu jbaek7 at uiuc.edu
Thu Apr 5 13:09:59 PDT 2007


Hi,

I'm Jung-un Baek, a graduate student in Anne Baranger's lab in University of Illinois at Urbana Champaign.

I'm not sure if I can ask you questions here but since I really need your help I'm emailing you.
If you can refer me to another person who can answer my question that would be nice.

I downloaded NCI diversity set files from you site.
And I wonder how you made those files.
Did you consider the ionization state of the molecules?
I would like to dock molecules ionized in pH 7.
So I'd be happy to know if you have considered the ionization state of pH 7.
And also what you used to calculate the partial charges of the molecules. For example I used Gasteiger.

Thanks,
Jung-un.


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