20 November 2008

More Fragment Events for 2009

In addition to FBLD 2009 from September 21-23 of next year, there are at least three other interesting conferences on our calendar.

First up are a few fragment events at the CHI Molecular Medicine Tri-Conference extravaganza next February in San Francisco, CA. A pre-conference course on fragment-inspired medicinal chemistry will be held on February 24, followed by several fragment-based talks on February 25 and 26 (full disclosure: Teddy and I will both be presenting at this one).

Fragments 2009, held on March 4 and 5 in Alderley Park, UK (near Manchester), is organized by the Biological and Medicinal Chemistry Sector of the Royal Society of Chemistry. There is still space for posters, with abstracts due January 5.

And on April 7 and 8, Cambridge Healthtech Institute’s Fragment-Based Techniques will be held in sunny San Diego.

Know of anything else? Let us know and we’ll get the word out!

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.