Showing posts with label references. Show all posts
Showing posts with label references. Show all posts
02 December 2008
New FBDD Literature Resource
A blog devoted to tracking literature related to fragment-based drug discovery has recently been launched by Peter Kenny. It sorts papers into various categories (X-ray crystallography, NMR, FBDD theory, etc.) and should be a great resource. Coming soon: DOI links to all of the references!
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.
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.
02 August 2008
Fragment References
Hello again,
The editors of practical fragments have decided that we will do a weekly update of the Fragment literature. We may make it a book club type of thing also where there is a precis of the paper and some discussion around it.
We are also keeping an ongoing Endnote file for FBDD references. This is generated in EndNote X1, and unfortunately we are finding out that X1 doesn't translate well (for example into EndNote 6). So we are posting the library as a .enl file and as an .xml. We can also do .txt, so we hope that this helps.
Of course, after saying all of this, I can't figure out how to add a non-video/audio file to blogger. Any help would be appreciated. Until then, people can email me and I will send it on to them.
The editors of practical fragments have decided that we will do a weekly update of the Fragment literature. We may make it a book club type of thing also where there is a precis of the paper and some discussion around it.
We are also keeping an ongoing Endnote file for FBDD references. This is generated in EndNote X1, and unfortunately we are finding out that X1 doesn't translate well (for example into EndNote 6). So we are posting the library as a .enl file and as an .xml. We can also do .txt, so we hope that this helps.
Of course, after saying all of this, I can't figure out how to add a non-video/audio file to blogger. Any help would be appreciated. Until then, people can email me and I will send it on to them.
Subscribe to:
Posts (Atom)
Subscribe To
Posts
All Comments