Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 9, 2016, Pages 685-693

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

^a RIKEN   (Japan)

Author keywords

D3R Grand Challenge 2015; Molecular docking; Pose prediction; Shape similarity; Virtual screening

Indexed keywords

ENZYME ACTIVITY; FORECASTING;

3D SHAPE SIMILARITIES; D3R GRAND CHALLENGE 2015; GRAND CHALLENGE; HEAT-SHOCK PROTEIN 90; MOLECULAR DOCKING; POSE PREDICTIONS; PREDICTION METHODS; ROOT-MEAN-SQUARE DEVIATIONS; SHAPE SIMILARITY; VIRTUAL SCREENING;

LIGANDS;

HEAT SHOCK PROTEIN 90; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE KINASE KINASE KINASE 4; PROTEIN SERINE THREONINE KINASE; UNCLASSIFIED DRUG; MAP4K4 PROTEIN, HUMAN; PROTEIN BINDING; SIGNAL PEPTIDE;

ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; CONFORMATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; EVALUATION STUDY; LIGAND BINDING; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROSPECTIVE STUDY; PROTEIN BINDING; VIRTUAL REALITY; ALGORITHM; BINDING SITE; CHEMISTRY; DRUG DESIGN; HUMAN; MOLECULAR MODEL; PROTEIN DATABASE; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; DRUG DESIGN; HSP90 HEAT-SHOCK PROTEINS; HUMANS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN-SERINE-THREONINE KINASES;

EID: 84982814968     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9931-2     Document Type: Article

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