NMR is a powerful means for implementing FBDD, and several approaches have been proposed utilizing ¹H–¹⁵N heteronuclear single quantum coherence as well as one-dimensional ¹H and ¹⁹F NMR to screen compound mixtures against a target of interest.

If compare to traditional ¹H NMR, ¹⁹F NMR screening of fragments is way faster and more accurate. The large ¹⁹F chemical shift dispersion and low fragment concentration enable screening of large mixtures. This technique offers high throughput (potentially thousands of compounds per day) and low fragment concentration that allows to avoid solubility problems. It has been only recently introduced with the aim of targeting fluorophilic sites in proteins [1]. However, the usefulness of ¹⁹F-based methods is currently limited by the low number and diversity of purchasable fluorinated fragments [2].

OTAVAchemicals's new ¹⁹F NMR Fluorine-containing Fragment Library comprises 1,122 fragments. All compounds in this library have at least one mono fluoro or mono trifluoromethyl group.

The following compounds were REMOVED from the library:

• compounds containing any atom different to O, N, C, H, Br, I, Cl, F, S, or P
• compounds that do not contain at least one aliphatic or aromatic ring.
• compounds containing more than 4 halogen atoms
• compounds containing reactive functional groups bearing the risk of covalent binding to the target protein
• compounds containing functionalities that can cause undesirable effects such as: Carcinogenic, Toxicity, ADME problems, False positives

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1. Vulpetti, A., Hommel, U., Landrum, G., Lewis, R., Dalvit, C., J. Am. Chem. Soc. 131 (2009) 12949-12959
2. Kuo LC (2011). Fragment Based Drug Design, Volume V493: Tools, Practical Approaches, and Examples (Methods in Enzymology). Boston: Academic Press. ISBN 0-12-381274-7

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