Ligand and structure-based classification models for prediction of P-glycoprotein inhibitors

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 218-229

  Klepsch, Freya ^a   Vasanthanathan, Poongavanam ^a   Ecker, Gerhard F ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSIFICATION (OF INFORMATION); COMPUTATIONAL CHEMISTRY; DECISION TREES; FORECASTING; GLYCOPROTEINS; LIGANDS; NEAREST NEIGHBOR SEARCH; PREDICTIVE ANALYTICS; SUPPORT VECTOR MACHINES;

CLASSIFICATION MODELS; CLASSIFICATION PERFORMANCE; EUCLIDEAN DISTANCE; HOMOLOGY MODELING; MULTIDRUG RESISTANCE; NEAREST NEIGHBORS; STRUCTURAL INFORMATION; SUPERVISED MACHINE LEARNING;

LEARNING SYSTEMS;

LIGAND; MULTIDRUG RESISTANCE PROTEIN;

ALGORITHM; ANIMAL; ANTAGONISTS AND INHIBITORS; ARTIFICIAL INTELLIGENCE; BINDING SITE; BIOLOGY; CHEMICAL DATABASE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DEVELOPMENT; HUMAN; PRINCIPAL COMPONENT ANALYSIS; PROTEIN TERTIARY STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURAL HOMOLOGY; SUPPORT VECTOR MACHINE;

ALGORITHMS; ANIMALS; ARTIFICIAL INTELLIGENCE; BINDING SITES; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DATABASES, CHEMICAL; DRUG DISCOVERY; HUMANS; LIGANDS; MODELS, MOLECULAR; P-GLYCOPROTEINS; PRINCIPAL COMPONENT ANALYSIS; PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURAL HOMOLOGY, PROTEIN; SUPPORT VECTOR MACHINES;

EID: 84893420234     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400289j     Document Type: Article

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