Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity

Journal of Chemical Information and Modeling

Volumn 55, Issue 1, 2015, Pages 39-53

  Schneider, Nadine ^a   Lowe, Daniel M ^b   Sayle, Roger A ^a   Landrum, Gregory A ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

^b NextMove Software Ltd   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; CLUSTER ANALYSIS; EXPERT SYSTEMS; MACHINE LEARNING; PHYSICOCHEMICAL PROPERTIES; PREDICTIVE ANALYTICS;

APPLIED MACHINE LEARNING; CHEMICAL EQUATIONS; ELECTRONIC LABORATORY NOTEBOOK; FINGERPRINT METHOD; ITS APPLICATIONS; MACHINE LEARNING MODELS; PREDICTIVE MODELING; SIMILARITY ASSESSMENT;

CLASSIFICATION (OF INFORMATION);

ARTIFICIAL INTELLIGENCE; CHEMICAL DATABASE; CHEMICAL MODEL; CHEMICAL REACTION; CLUSTER ANALYSIS; PATENT; REPRODUCIBILITY;

ARTIFICIAL INTELLIGENCE; CLUSTER ANALYSIS; DATABASES, CHEMICAL; MODELS, CHEMICAL; ORGANIC CHEMISTRY PROCESSES; PATENTS AS TOPIC; REPRODUCIBILITY OF RESULTS;

EID: 84921799235     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5006614     Document Type: Article

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