Predicting minimum alveolar concentration (MAC) of anesthetic agents by statistical modeling methods and theoretical descriptors derived from electrostatic potentials on molecular surface

Chemometrics and Intelligent Laboratory Systems

Volumn 112, Issue , 2012, Pages 8-16

  Sang, Peng ^a   Zou, Jian Wei ^a,b   Yu, Ya Li ^b   Huang, Mei Lan ^c  

^a ZHEJIANG UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

^c QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

General anesthetics; Minimum alveolar concentration; Molecular electrostatic potentials; Quantitative structure activity relationship; Statistical modeling methods

Indexed keywords

1,1 DIFLUOROETHANE; 1,1,1 TRIFLUOROETHANE; 1,1,1,2,2 PENTAFLUOROPROPANE; 1,1,1,2,2,3 HEPTAFLUOROPROPANE; 1,1,2,2 TETRAFLUOROETHANE; 1,2 DICHLOROTETRAFLUOROETHANE; 2 BROMOHEPTAFLUOROPROPANE; 2,2 DIFLUOROPROPANE; ANESTHETIC AGENT; BENZENE; CARBON TETRAFLUORIDE; CYCLOHEPTANE; CYCLOPROPANE; DICHLORODIFLUOROMETHANE; DIFLUOROMETHANE; ENFLURANE; ETHYLENE; FLUOROBENZENE; HEPTANE; ISOFLURANE; KRYPTON; METHANE; NITROUS OXIDE; NORFLURANE; OCTANE; PENTAFLUOROBENZENE; PENTAFLUOROETHANE; PROPANE; TOLUENE; UNCLASSIFIED DRUG; UNINDEXED DRUG;

ARTICLE; COEFFICIENT OF DETERMINATION; CONTROLLED STUDY; COVARIANCE; ELECTRIC POTENTIAL; ELECTROSTATIC POTENTIAL; ENERGY; LEAST SQUARES SUPPORT VECTOR MACHINE; MINIMUM LUNG ALVEOLUS CONCENTRATION; MONTE CARLO METHOD; MULTIPLE LINEAR REGRESSION ANALYSIS; NONLINEAR SYSTEM; NORMAL DISTRIBUTION; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; RANDOM FOREST; RELIABILITY; ROOT MEAN SQUARE ERROR OF PREDICTION; STATISTICAL MODEL; STATISTICAL PARAMETERS; SUPPORT VECTOR MACHINE; SURFACE PROPERTY; THEORETICAL MODEL; VALIDATION PROCESS;

EID: 84857657687     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2011.11.012     Document Type: Article

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