title: NMR and in silico screening.
abstract: NMR-based screening and virtual, or in silico, screening can be highly complementary and synergistic. NMR-based screening is a rapid and reliable method for validating hits that come from in silico screens. In addition, ligand-binding data derived from NMR-based screens can focus and direct subsequent in silico screening. We will first give a short overview of existing NMR and in silico screening methods, discuss the drawbacks associated with each, and finally present applications that highlight the combination of the two technologies.
authors.affiliation: Novartis Pharma AG, 4002, Switzerland. Simon.Ruedisser@pharma.novartis.com
authors.forename: Simon
authors.initials: S
authors.lastname: Rüdisser
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Jahnke
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D008024:Ligands