KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

Journal of Chemical Information and Modeling

Volumn 58, Issue 2, 2018, Pages 287-296

  Jiménez, José ^a   Škalič, Miha ^a   Martínez Rosell, Gerard ^a   De Fabritiis, Gianni ^a,b  

^a UNIVERSITAT POMPEU FABRA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; COMPUTATIONAL CHEMISTRY; CONVOLUTION; CORRELATION METHODS; FORECASTING; LIGANDS; MACHINE LEARNING; PROTEINS;

BINDING AFFINITIES; DIVERSE DATA SETS; LEAD OPTIMIZATION; MACHINE LEARNING APPROACHES; PEARSON'S CORRELATION COEFFICIENTS; PROTEIN-LIGAND BINDING AFFINITIES; PROTEIN-LIGAND COMPLEXES; SCORING FUNCTIONS;

CONVOLUTIONAL NEURAL NETWORKS;

LIGAND; PROTEIN; PROTEIN BINDING;

BIOLOGY; CHEMICAL MODEL; CHEMISTRY; DRUG DEVELOPMENT; PROCEDURES; PROTEIN DATABASE; STRUCTURE ACTIVITY RELATION;

COMPUTATIONAL BIOLOGY; DATABASES, PROTEIN; DEEP LEARNING; DRUG DISCOVERY; LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 85042374412     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.7b00650     Document Type: Article

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