title: Automation of NMR measurements and data evaluation for systematically screening interactions of small molecules with target proteins.
abstract: In this technical note we describe the setup and application of automated sample preparation and usage of flow-through NMR equipment for the characterization of ligand binding on proteins. In addition, we focus on the perspectives of automated analysis of 2D HSQC spectra to identify changes in patterns indicative for ligand binding or changes of sample conditions. In this context we discuss a combination of statistical and non-statistical data analysis.
authors.affiliation: Hoffmann LaRoche AG, Department for Biostructural Research (PRPC-S), Basel, Switzerland. alfred.ross@roche.com
authors.forename: A
authors.initials: A
authors.lastname: Ross
authors.forename: G
authors.initials: G
authors.lastname: Schlotterbeck
authors.forename: W
authors.initials: W
authors.lastname: Klaus
authors.forename: H
authors.initials: H
authors.lastname: Senn
mesh_terms: D000588:Amines / Q000378:metabolism; D001665:Binding Sites; D001330:Electronic Data Processing; D004867:Equipment Design; D004868:Equipment Failure; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008024:Ligands; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012015:Reference Standards; D012995:Solubility
chemical_list: D000588:Amines; D008024:Ligands; D009587:Nitrogen Isotopes; D011506:Proteins