QSAR prediction of passive permeability in the LLC-PK1 cell line: Trends in molecular properties and cross-prediction of Caco-2 permeabilities

Molecular Informatics

Volumn 31, Issue 3-4, 2012, Pages 231-245

  Sherer, Edward C ^a   Verras, Andreas ^a   Madeira, Maria ^a   Hagmann, William K ^a   Sheridan, Robert P ^a   Roberts, Drew ^a   Bleasby, Kelly ^a   Cornell, Wendy D ^a  

^a MERCK RESEARCH LABORATORIES   (United States)

Author keywords

ADME; Caco 2; Lipophilicity; LLC PK1; logD; Molecular modeling; Permeability; QSAR; Random forest

Indexed keywords

CELL CULTURE; CELLS; COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS;

ADME; CACO-2; CELL LINES; LIPOPHILICITY; LLC-PK1; LOGD; PERMEABILITY; QSAR; QSAR MODEL; RANDOM FORESTS;

FORECASTING;

ANION; CARBOXYLIC ACID; CATION; GLYCOPROTEIN P;

ARTICLE; CELL MEMBRANE PERMEABILITY; CELL STRAIN CACO 2; CONTROLLED STUDY; HUMAN; HUMAN CELL; LIPOPHILICITY; MOLECULAR DYNAMICS; PASSIVE PERMEABILITY; PHYSICAL PARAMETERS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REPRODUCIBILITY; SOLUBILITY;

EID: 84859906105     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201100157     Document Type: Article

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