Molecular graph augmentation with rings and functional groups

Journal of Chemical Information and Modeling

Volumn 50, Issue 9, 2010, Pages 1660-1668

  De Grave, Kurt ^a   Costa, Fabrizio ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CELL CULTURE; GRAPHIC METHODS; LEARNING ALGORITHMS; MACHINE LEARNING; MOLECULES;

AUGMENTATION METHODS; AUGMENTATION TECHNIQUES; BACK-GROUND KNOWLEDGE; COMPACT REPRESENTATION; EXPERIMENTAL EVIDENCE; GENERALIZATION PERFORMANCE; PREDICTIVE PERFORMANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

GRAPH ALGORITHMS;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; HUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TUMOR CELL LINE;

ALGORITHMS; CELL LINE, TUMOR; HUMANS; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77957232924     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9005035     Document Type: Article

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