Impact of distance-based metric learning on classification and visualization model performance and structure-activity landscapes

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 2, 2014, Pages 61-73

  Kireeva, Natalia V ^a,b   Ovchinnikova, Svetlana I ^a,b   Kuznetsov, Sergey L ^a   Kazennov, Andrey M ^b   Tsivadze, Aslan Yu ^a  

^a FRUMKIN INSTITUTE OF PHYSICAL CHEMISTRY AND ELECTROCHEMISTRY   (Russian Federation)

^b MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

Author keywords

Chemical liabilities; Chemography; Generative topographic maps; Large margin nearest neighbors; Metric learning; Structure activity landscapes

Indexed keywords

CHEMICAL ANALYSIS; DATA MINING; MAPS; PATTERN RECOGNITION; VISUALIZATION;

CHEMICAL LIABILITY; CHEMOGRAPHY; CLASSIFICATION MODELS; DISTANCE-BASED; GENERATIVE TOPOGRAPHIC MAP; IN-SILICO; LARGE MARGIN NEAREST NEIGHBORS; METRIC LEARNING; STRUCTURE ACTIVITY; STRUCTURE-ACTIVITY LANDSCAPE;

DATA VISUALIZATION;

BLOOD CLOTTING FACTOR 10A INHIBITOR; POTASSIUM CHANNEL HERG; ERG1 POTASSIUM CHANNEL;

ALGORITHM; ARTICLE; BOOTSTRAPPING; CARCINOGENICITY; CHEMICAL STRUCTURE; CONTROLLED STUDY; DISTANCE BASED METRIC LEARNING; HUMAN; K NEAREST NEIGHBOR; LIPIDOSIS; MACHINE LEARNING; METRIC SYSTEM; NONHUMAN; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; SUPPORT VECTOR MACHINE; ANTAGONISTS AND INHIBITORS; ARTIFICIAL INTELLIGENCE; CARCINOGEN TESTING; CLUSTER ANALYSIS; COMPUTER PROGRAM; COMPUTER SIMULATION; THEORETICAL MODEL;

ARTIFICIAL INTELLIGENCE; CARCINOGENICITY TESTS; CLUSTER ANALYSIS; COMPUTER SIMULATION; ETHER-A-GO-GO POTASSIUM CHANNELS; FACTOR XA INHIBITORS; MODELS, THEORETICAL; PRINCIPAL COMPONENT ANALYSIS; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84898814974     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9719-1     Document Type: Article

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