06 November 2008

New FBDD Literature

Cho, Y., Ioerger, T. R. & Sacchettini, J. C. (2008). Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening. Journal of Medicinal Chemistry 51, 5984-5992.

This paper details the use of FLEXX and GOLD to screen >500k compounds against HisG, a potential tuberculosis target. In the end, two compounds showed bacteriocidal activity.

It is interesting to see docking actually working with fragments. It has always been my impression that you can get a lot of poses out of a dock with a fragment. With this paper I am proven wrong.

N.B. The clickable link may not work for everyone.

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