Molecular graph convolutions: moving beyond fingerprints

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 8, 2016, Pages 595-608

  Kearnes, Steven ^a   McCloskey, Kevin ^b   Berndl, Marc ^b   Pande, Vijay ^a   Riley, Patrick ^b  

^a STANFORD UNIVERSITY   (United States)

^b GOOGLE INC   (United States)

Author keywords

Artificial neural networks; Deep learning; Machine learning; Molecular descriptors; Virtual screening

Indexed keywords

DEEP NEURAL NETWORKS; E-LEARNING; ENCODING (SYMBOLS); GRAPHIC METHODS; SIGNAL ENCODING;

CHEMINFORMATICS; DEEP LEARNING; DRUG DISCOVERY APPLICATIONS; ENCODINGS; MACHINE-LEARNING; MOLECULAR DESCRIPTORS; MOLECULAR FINGERPRINT; MOLECULAR GRAPHS; STRUCTURAL INFORMATION; VIRTUAL SCREENING;

CONVOLUTION;

ARTICLE; ATOM; HISTOGRAM; MACHINE LEARNING; MOLECULAR GRAPH CONVOLUTION; MOLECULAR MODEL; MOLECULE; PRIORITY JOURNAL; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER GRAPHICS; DRUG DESIGN;

DRUG; LIGAND;

COMPUTER GRAPHICS; COMPUTER-AIDED DESIGN; DRUG DESIGN; LIGANDS; MACHINE LEARNING; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); PHARMACEUTICAL PREPARATIONS;

EID: 84983438115     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9938-8     Document Type: Article

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