Density functional theory-based quantitative structure activity relationship (QSAR) study of alkanol and alkanthiol derivatives

QSAR and Combinatorial Science

Volumn 28, Issue 5, 2009, Pages 568-575

  Mehdipour, Ahmad Reza ^a   Safarpour, Mohammad Ali ^b   Taghavi, Fariba ^b   Jamali, Maryam ^c  

^a SHIRAZ UNIVERSITY OF MEDICAL SCIENCES   (Iran)

^b IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Iran)

^c K N TOOSI UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Alkanethiols; Alkanols; Density functional theory; Genetic algorithm; Quantitative structure activity relationship

Indexed keywords

ANESTHETICS; BIOACTIVITY; COMPUTATIONAL CHEMISTRY; GENETIC ALGORITHMS; GROUP THEORY; QUANTUM CHEMISTRY;

ALKANETHIOLS; ALKANOLS; DENSITY-FUNCTIONAL-THEORY; DESCRIPTORS; MOLECULAR DESCRIPTORS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES; QUANTUM CHEMICAL DESCRIPTORS; QUANTUM TOPOLOGICAL MOLECULAR SIMILARITIES; SIMILARITY INDICES;

DENSITY FUNCTIONAL THEORY;

ALKANE DERIVATIVE; ALKANOL DERIVATIVE; ALKANTHIOL DERIVATIVE; ANESTHETIC AGENT; HYDROXYL GROUP; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; BIOLOGICAL ACTIVITY; DENSITY FUNCTIONAL THEORY; DRUG POTENCY; DRUG STRUCTURE; MULTIPLE LINEAR REGRESSION ANALYSIS; PARAMETRIC TEST; PARTIAL LEAST SQUARES REGRESSION; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY;

EID: 67649225444     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200860124     Document Type: Article

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