Prediction of cytochrome P450 profiles of environmental chemicals with QSAR models built from drug-like molecules

Molecular Informatics

Volumn 31, Issue 11-12, 2012, Pages 783-792

  Sun, Hongmao ^a   Veith, Henrike ^a   Xia, Menghang ^a   Austin, Christopher P ^a   Tice, Raymond R ^b   Huang, Ruili ^a  

^a NATIONAL INSTITUTES OF HEALTH   (United States)

^b NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

Human CYPs; Predictive capacity; Predictive toxicology; QSAR models; SVM

Indexed keywords

BIOCHEMISTRY; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL METHODS; FORECASTING; MOLECULAR GRAPHICS; MOLECULES; NEAREST NEIGHBOR SEARCH;

COMPUTATIONAL MODELLING; CYTOCHROME P450 ENZYMES; CYTOCHROMES P450; ENVIRONMENTAL CHEMICALS; HUMAN CYP; HUMAN CYTOCHROMES P450; PREDICTIVE CAPACITY; PREDICTIVE TOXICOLOGY; QSAR MODEL; SUPPORT VECTORS MACHINE;

SUPPORT VECTOR MACHINES;

CYTOCHROME P450; CYTOCHROME P450 1A2; CYTOCHROME P450 2C19; CYTOCHROME P450 2C9; CYTOCHROME P450 2D6; CYTOCHROME P450 3A4;

ARTICLE; ENZYME ACTIVITY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 84872769865     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201200065     Document Type: Article

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