A universal molecular descriptor system for prediction of LogP, LogS, LogBB, and absorption

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 2, 2004, Pages 748-757

  Sun, Hongmao ^a  

^a HOFFMANN LA ROCHE INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG PRODUCTS; LEAST SQUARES APPROXIMATIONS; MATHEMATICAL MODELS; ORGANIC COMPOUNDS; REGRESSION ANALYSIS; SOLUBILITY;

AQUEOUS SOLUBILITY; BLOOD-BRAIN BARRIER; DISCRIMINATION ANALYSIS; HUMAN INTESTINAL ABSORPTION; OCTANOL WATER PARTITION COEFFICIENT; ROOT MEAN SQUARE ERROR OF ESTIMATION; UNIVERSAL MOLECULAR DESCRIPTOR SYSTEM;

MOLECULES;

DRUG; OCTANOL; WATER;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; CLASSIFICATION; FACTUAL DATABASE; NOMENCLATURE; PHYSICAL CHEMISTRY; PREDICTION AND FORECASTING; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; SOLUBILITY; STRUCTURE ACTIVITY RELATION;

ABSORPTION; CHEMISTRY, PHYSICAL; DATABASES, FACTUAL; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; OCTANOLS; PHARMACEUTICAL PREPARATIONS; PREDICTIVE VALUE OF TESTS; PRINCIPAL COMPONENT ANALYSIS; SOLUBILITY; STRUCTURE-ACTIVITY RELATIONSHIP; TERMINOLOGY; WATER;

EID: 1842639123     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci030304f     Document Type: Article

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