title: Automation of biomolecular NMR screening.
abstract: For NMR based screening we review equipment needed for automated preparation of samples and acquisition of a large number of data sets. Hardware connecting lab-bench and NMR spectrometer is described. We focus on software used for automated calculation of the similarity between spectra - a prerequisite for the identification of test compounds interacting with a target-molecule.
authors.affiliation: Hoffmann LaRoche AG, Department for Biostructural Research (PRBT), Grenzacher Str., CH-4070 Basel, Switzerland. alfred.ross@roche.com
authors.forename: Alfred
authors.initials: A
authors.lastname: Ross
authors.forename: Hans
authors.initials: H
authors.lastname: Senn
mesh_terms: D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008024:Ligands; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000295:instrumentation* / Q000379:methods; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D025341:Principal Component Analysis; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins