I am not sure how many of you follow the discussion in the LinkedIn FBDD group (Dan and I try to cross post as much as possible), but Ben Davis started a discussion based on a status update I had (how meta and 21st century of us). How many commercially available fragment libraries come with the associated 1H spectrum (for NMR screening). I only know of Maybridge's collection having 1H spectra. However, I would think most companies would have the spectrum as part of their QC (or I hope they would).
That leads into the second point of discussion: how do you QC your collection? I would think LC-MS and NMR are a minimum. But, what do people do for solubility? The old stick-it-in-solution-and-see-if-it-craps-out or something more "science-y"?
Lastly, I just received word this morning in my Inbox that Infarmatik has closed up shop. I had heard it as a rumor, but now its real.
Posts
2 comments:
ChemBridge provides either NMR or HPLC-MS for many of the compounds they sell on their hit2lead site.
The question is not do they provide any spectra, but do they provide spectra in aqueous buffer. Fragment spectra acquired in aqueous buffer is a more rigorous test for the intended use, plus can allow mixture design.
I took a look at a set of commercially available fragments from over 20 vendors; summary is here:
http://www.emeraldbiostructures.com/blog/entry/grooming_your_fragment_library_checking_the_quality_of_commercially_sourced
Post a Comment