Prediction of bond dissociation enthalpy of antioxidant phenols by support vector machine

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 2, 2008, Pages 188-196

  Nantasenamat, Chanin ^a   Isarankura Na Ayudhya, Chartchalerm ^a   Naenna, Thanakorn ^a   Prachayasittikul, Virapong ^a  

^a MAHIDOL UNIVERSITY   (Thailand)

Author keywords

Antioxidant; Bond dissociation enthalpy; Phenols; QSPR; Support vector machine

Indexed keywords

CHEMICAL BONDS; CORRELATION METHODS; CURVE FITTING; DISSOCIATION; ENTHALPY; ERROR ANALYSIS; FOOD PROCESSING; FREE RADICAL REACTIONS; FREE RADICALS; HYDROGEN; IMAGE RETRIEVAL; KETONES; LEARNING SYSTEMS; LEAST SQUARES APPROXIMATIONS; NONMETALS; OXYGEN; REGRESSION ANALYSIS; SULFUR COMPOUNDS; SUPPORT VECTOR MACHINES; THERMODYNAMICS; VECTORS;

ANTIOXIDANT; ANTIOXIDANT ACTIVITIES; B3LYP/6-31G; BOND DISSOCIATION ENTHALPIES; BOND DISSOCIATION ENTHALPY; COMPUTATIONALLY INEXPENSIVE; CORRELATION CO-EFFICIENT; DATA SETS; HYDROGEN ATOMS; LEAVE-ONE-OUT; MOLECULAR DESCRIPTORS; MULTIPLE LINEAR REGRESSION; PARTIAL-LEAST-SQUARES; QSPR; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; QUANTUM CHEMICAL DESCRIPTORS; REACTIVE OXYGEN SPECIES; REGRESSION METHODS; SEMI-EMPIRICAL; SUPPORT VECTOR MACHINE; TOXIC EFFECTS;

PHENOLS;

ANTIOXIDANT; PHENOL DERIVATIVE;

ACCURACY; ARTICLE; BOND DISSOCIATION ENTHALPY; CORRELATION COEFFICIENT; ENTHALPY; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM CHEMISTRY; SUPPORT VECTOR MACHINE;

ALGORITHMS; ANTIOXIDANTS; COMPUTER SIMULATION; LEAST-SQUARES ANALYSIS; LINEAR MODELS; MODELS, CHEMICAL; MULTIVARIATE ANALYSIS; PHENOLS; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 52049113437     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.04.005     Document Type: Article

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