A pose prediction approach based on ligand 3D shape similarity

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 6, 2016, Pages 457-469

  Kumar, Ashutosh ^a   Zhang, Kam Y J ^a  

^a RIKEN   (Japan)

Author keywords

Molecular docking; Pose prediction; Shape similarity; Virtual screening

Indexed keywords

BINDING ENERGY; BINDING SITES; CONFORMATIONS; CRYSTAL STRUCTURE; FORECASTING; MOLECULAR MODELING; PROTEINS;

3D SHAPE SIMILARITIES; COCRYSTAL STRUCTURE; MOLECULAR DOCKING; POSE PREDICTIONS; PROTEIN-BINDING SITES; SAMPLING FUNCTIONS; SCORING FUNCTIONS; SHAPE SIMILARITY; TARGET PROTEINS; VIRTUAL SCREENING;

LIGANDS;

BLOOD CLOTTING FACTOR 10A; CHECKPOINT KINASE 1; CYCLIN DEPENDENT KINASE 2; GLUCOSAMINE DERIVATIVE; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE 1; PROTEIN; PROTEIN KINASE SYK; TRANSFER RNA METHYLTRANSFERASE; UROKINASE; PROTEIN BINDING;

ARTICLE; BINDING SITE; COMPARATIVE STUDY; CRYSTAL STRUCTURE; ENERGY; MOLECULAR DOCKING; MOLECULAR IMAGING; MONTE CARLO METHOD; PREDICTION; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION; PROTEIN TARGETING; THREE DIMENSIONAL IMAGING; ALGORITHM; CHEMICAL STRUCTURE; DRUG DESIGN; GENETICS; HUMAN; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; PROTEIN BINDING;

EID: 84977097754     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9923-2     Document Type: Article

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