Accounting for conformational variability in protein-ligand docking with nmr-guided rescoring

Journal of the American Chemical Society

Volumn 135, Issue 15, 2013, Pages 5819-5827

  Skjærven, Lars ^a   Codutti, Luca ^a   Angelini, Andrea ^a   Grimaldi, Manuela ^a,b   Latek, Dorota ^a   Monecke, Peter ^c   Dreyer, Matthias K ^c   Carlomagno, Teresa ^a  

^a EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

^b UNIVERSITY OF SALERNO   (Italy)

^c SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONSENSUS SOLUTIONS; EXPERIMENTAL DATUM; HOMOLOGY MODELS; LIGAND-RECEPTOR INTERACTIONS; MULTIPLE LIGANDS; PROTEIN-LIGAND DOCKING; PROTEIN-LIGAND INTERACTIONS; STRUCTURE-BASED DRUG DESIGN;

DATA INTEGRATION; LIGANDS; X RAY CRYSTALLOGRAPHY;

DRUG INTERACTIONS;

LIGAND; PROTEIN;

ALGORITHM; ARTICLE; CONTROLLED STUDY; DRUG DESIGN; MOLECULAR DOCKING; NUCLEAR MAGNETIC RESONANCE; PROTEIN CONFORMATION; PROTEIN DOMAIN; RESCORING ALGORITHM; SEQUENCE HOMOLOGY; SOLUTION AND SOLUBILITY;

ANIMALS; CRICETINAE; CYCLIC AMP-DEPENDENT PROTEIN KINASES; DRUG DESIGN; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS;

EID: 84876489130     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja4007468     Document Type: Article

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