What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 1, 2003, Pages 75-84

  Estrada, Ernesto ^a   González, Humberto ^b  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CALCULATIONS; DERIVATIVES; GRAPH THEORY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PRINCIPAL COMPONENT ANALYSIS; STATISTICAL METHODS;

GRAPH THEORETIC DESCRIPTORS; MODELING DIPOLE MOMENTS; MOLECULAR DIPOLE MOMENTS; PHYSICOHEMICAL PROPERTIES; TOPOLOGICAL SUB-STRUCTURAL MOLECULAR DESIGN;

MOLECULAR PHYSICS;

EID: 0037262940     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci025604w     Document Type: Article

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