Methods for Finding Fragments

Abbott Laboratories was the first company to report NMR for fragment screening, but the technique is now widely used, particularly ligand-detected methods. Companies known to use NMR include Abbott Laboratories, Astex Therapeutics, Evotec, Schering-Plough (now Merck), and Vemalis. NMR approaches have been extensively reviewed [29, 364-5], and are also covered in more depth by Wyss and coworkers [46], 

X-ray crystallography is covered in detail by Bauman et al. [47], Davies and Tickle [48], and Hennig et al. [49] and will thus be only briefly discussed here. 

SPR experiments are relatively rapid and straightforward to set up, and they take less training to run than NMR or X-ray crystallography. However, this apparent simplicity can be dangerous because there are many ways to set up an experiment incorrectly or be misled by artifacts. A review of the 1,413 SPR articles published in 2008 stated rather pointedly that less than 30% would pass the requirements for high-school chemistry [54], When done properly, SPR can be a very useful tool not only can it provide dissociation constants, it can also provide stoichiometry [55-57]. 

SPR has rapidly become a dominant technique throughout industry, with Bia-core instruments (now owned by GE Healthcare) becoming standard equipment. Roche (and Genentech) make extensive use of the technology, as do Vemalis, 

Beactica, Kinetic Discovery, and other companies. There has also been considerable effort to automate the data collection and analysis, both by SPR instrument providers as well as by end users [58, 59]. 

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