title: [NMR screening in fragment-based drug discovery].
abstract: Nuclear magnetic resonance (NMR) is a versatile technique for the pharmaceutical industry. From organic chemistry to MRI, there are a number of applications of NMR. Among them, biomolecular NMR has been used for structure determination of biomolecules and analyzing the interaction between a target protein and its inhibitors. In the context of fragment-based drug discovery (FBDD), NMR has been known as a fragment screening technique, because NMR is good at detecting a weak binding compound in an accurate manner. Generally, the NMR technique for fragment screening is classified into two families: the ligand-based technique and the protein-based technique. The latter technique requires stable isotope labeled protein and also can be applied to a relatively small MW protein target. In the ligand-based technique such as saturation transfer difference (STD) and WaterLOGSY, only the NMR signals of the ligands are observed. The disadvantage of STD and WaterLOGSY is that the non-specific binding is also observed and a competition experiment is required in order to select the specific binding compound. Due to the difference in the consumption of the protein sample, the ligand-based technique has generally been used recently as a primary screening.
authors.affiliation: Exploratory Research Laboratories I, Daiichi Sankyo Co., Ltd, Japan. hanzawa.hiroyuki.ta@daiichisankyo.co.jp
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Hanzawa
authors.forename: Takeshi
authors.initials: T
authors.lastname: Takizawa
mesh_terms: D055808:Drug Discovery / Q000379:methods*; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D011506:Proteins
chemical_list: D008024:Ligands; D011506:Proteins