Boosting Docking-Based Virtual Screening with Deep Learning

Journal of Chemical Information and Modeling

Volumn 56, Issue 12, 2016, Pages 2495-2506

  Pereira, Janaina Cruz ^a   Caffarena, Ernesto Raúl ^a   Dos Santos, Cicero Nogueira ^b  

^a INSTITUTO OSWALDO CRUZ   (Brazil)

^b IBM T J WATSON RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPLEX NETWORKS; COMPLEXATION; DEEP NEURAL NETWORKS; E-LEARNING; LIGANDS; MOLECULAR MODELING; PROTEINS; STATISTICAL METHODS;

ENRICHMENT FACTORS; FEATURE ENGINEERINGS; LEARNING APPROACH; LEAVE-ONE-OUT CROSS VALIDATIONS; PROTEIN-LIGAND COMPLEXES; RELEVANT FEATURES; VECTOR REPRESENTATIONS; VIRTUAL SCREENING;

DEEP LEARNING;

LIGAND; PROTEIN;

ALGORITHM; ARTIFICIAL NEURAL NETWORK; COMPUTER AIDED DESIGN; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING; PROCEDURES; RECEIVER OPERATING CHARACTERISTIC; SOFTWARE;

ALGORITHMS; COMPUTER-AIDED DESIGN; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; NEURAL NETWORKS (COMPUTER); PROTEINS; ROC CURVE; SOFTWARE;

EID: 85008475964     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00355     Document Type: Article

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