Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 9, 2016, Pages 695-706

  Ye, Zhaofeng ^a,b   Baumgartner, Matthew P ^a   Wingert, Bentley M ^a   Camacho, Carlos J ^a  

^a UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

^b Tsinghua University   (China)

Author keywords

Affinity ranking; D3R; Drug discovery; Induced fit; Pose prediction; Virtual screening

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE; ENZYMES; FORECASTING; OPTIMAL SYSTEMS;

AFFINITY RANKING; BINDING MODES; D3R; DRUG DISCOVERY; GRAND CHALLENGE; HEAT-SHOCK PROTEIN 90; INDUCED FIT; OPTIMAL STRATEGIES; POSE PREDICTIONS; VIRTUAL SCREENING;

LIGANDS;

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

ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; MACHINE LEARNING; MOLECULAR DOCKING; PRIORITY JOURNAL; SCREENING; ALGORITHM; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; MOLECULAR LIBRARY; MOLECULAR MODEL; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HSP90 HEAT-SHOCK PROTEINS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN-SERINE-THREONINE KINASES; SMALL MOLECULE LIBRARIES; USER-COMPUTER INTERFACE;

EID: 84984628069     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9941-0     Document Type: Article

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