DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis

SAR and QSAR in Environmental Research

Volumn 18, Issue 5-6, 2007, Pages 603-619

  Gu, C G ^a   Jiang, X ^a   Ju, X H ^b   Yang, X L ^a   Yu, G F ^a  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

AhR; Binding affinity; DFT; Dioxin; PLS; QSAR; VIP

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DISPERSIONS; IMAGE ENHANCEMENT; LEAST SQUARES APPROXIMATIONS; ORGANIC POLLUTANTS; TOXICITY;

ARYL HYDROCARBON RECEPTOR; BINDING AFFINITIES; DENSITY-FUNCTIONAL-THEORY; DESCRIPTORS; DIOXIN; PARTIAL LEAST SQUARE ANALYSIS; PARTIAL LEAST-SQUARES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; VARIABLE IMPORTANCE IN THE PROJECTION; VARIABLE IMPORTANCES;

DENSITY FUNCTIONAL THEORY;

EID: 34547503541     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360701428755     Document Type: Article

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