An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude

Journal of Biomolecular NMR

Volumn 52, Issue 1, 2012, Pages 23-30

  Orts, Julien ^a   Bartoschek, Stefan ^b   Griesinger, Christian ^c   Monecke, Peter ^b   Carlomagno, Teresa ^a  

^a EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

^b SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

^c MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

Author keywords

Docking; Drug design; INPHARMA; NMR; NOE

Indexed keywords

ACCURACY; ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; CONCENTRATION (PARAMETERS); LIGAND BINDING; METHODOLOGY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PREDICTION; PRIORITY JOURNAL;

ANIMALS; BINDING SITES; CRICETINAE; CYCLIC AMP-DEPENDENT PROTEIN KINASES; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROTEIN BINDING; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84856548602     PISSN: 09252738     EISSN: 15735001     Source Type: Journal    
DOI: 10.1007/s10858-011-9590-5     Document Type: Article

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