A QSAR investigation of dermal and respiratory chemical sensitizers based on computational chemistry properties

SAR and QSAR in Environmental Research

Volumn 20, Issue 5-6, 2009, Pages 429-451

  Warne, M A ^a   Nicholson, J K ^a   Lindon, J C ^a   Guiney, P D ^b   Gartland, K P R ^c  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b S C Johnson & Son Inc   (United States)

^c Sumitomo Chemical   (United Kingdom)

Author keywords

Dermal sensitizers; Discriminant boundaries; Molecular orbital energies; Principal component analysis; QSAR; Respiratory sensitizers

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; MOLECULAR ORBITALS; PATTERN RECOGNITION;

DERMAL SENSITIZER; DISCRIMINANT BOUNDARY; MOLECULAR ORBITAL ENERGY; PRINCIPAL-COMPONENT ANALYSIS; PROPERTY; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; RESPIRATORY SENSITIZER; SENSITISER; TEST SETS;

PRINCIPAL COMPONENT ANALYSIS;

EID: 70649084926     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360903278768     Document Type: Article

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