Docking-based three-dimensional quantitative structure-activity relationship (3D-QSAR) predicts binding affinities to aryl hydrocarbon receptor for polychlorinated dibenzodioxins, dibenzofurans, and biphenyls

Environmental Toxicology and Chemistry

Volumn 32, Issue 7, 2013, Pages 1453-1458

  Yuan, Jintao ^a   Pu, Yuepu ^a   Yin, Lihong ^a  

^a SOUTHEAST UNIVERSITY   (China)

Author keywords

Aryl hydrocarbon receptor; Comparative molecular field analysis; Polychlorinated biphenyls (PCBs); Polychlorinated dibenzodioxins (PCDDs); Polychlorinated dibenzofurans (PCDFs)

Indexed keywords

ARYL HYDROCARBON RECEPTOR; COMPARATIVE MOLECULAR FIELD ANALYSIS; POLYCHLORINATED BIPHENYL (PCBS); POLYCHLORINATED DIBENZODIOXINS (PCDDS); POLYCHLORINATED DIBENZOFURANS;

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; ENZYME ACTIVITY; MOLECULAR GRAPHICS; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS; THREE DIMENSIONAL COMPUTER GRAPHICS;

THREE DIMENSIONAL;

AROMATIC HYDROCARBON RECEPTOR; POLYCHLORINATED BIPHENYL; POLYCHLORINATED DIBENZODIOXIN; POLYCHLORINATED DIBENZOFURAN;

COMPARATIVE STUDY; CORRELATION; HYDROCARBON; LEAST SQUARES METHOD; NUMERICAL MODEL; QUANTITATIVE ANALYSIS; RELIABILITY ANALYSIS; STATISTICAL ANALYSIS;

AMINO ACID SEQUENCE; ARTICLE; BINDING AFFINITY; COMPARATIVE MOLECULAR FIELD ANALYSIS; CONFORMATION; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RELIABILITY;

BENZOFURANS; HUMANS; LIGANDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PHYSICOCHEMICAL PROCESSES; POLYCHLORINATED BIPHENYLS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, ARYL HYDROCARBON; REPRODUCIBILITY OF RESULTS; TETRACHLORODIBENZODIOXIN;

EID: 84878691323     PISSN: 07307268     EISSN: 15528618     Source Type: Journal    
DOI: 10.1002/etc.2191     Document Type: Article

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