Core Electron Binding Energy (CEBE) as descriptors in Quantitative Structure - Activity Relationship (QSAR) analysis of cytotoxicities of a series of simple phenols

QSAR and Combinatorial Science

Volumn 26, Issue 3, 2007, Pages 378-384

  Takahata, Yuji ^a   Arakawa, Masmoto ^b   Funatsu, Kimito ^b   Costa, Maria Cristina Andreazza ^a   Segala, Maximiliano ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

CEBE; Cytotoxicity; DFT; PCA; Phenols; PLS; QSAR

Indexed keywords

ATOMS; BINDING ENERGY; CARBON; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS; PHENOLS;

CARBON ATOMS; CORE ELECTRON BINDING ENERGIES; DESCRIPTORS; DFT; PARTIAL LEAST-SQUARES; PRINCIPAL-COMPONENT ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS ANALYSIS; RING CARBONS; SIMPLE++;

PRINCIPAL COMPONENT ANALYSIS;

CARBON; PHENOL DERIVATIVE;

ARTICLE; CYTOTOXICITY; PARTIAL LEAST SQUARES REGRESSION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 34250633062     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200630007     Document Type: Article

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