Prediction of the complexation of structurally diverse compounds with β-cyclodextrin using structural descriptors derived from electrostatic potentials on molecular surface and different chemometric methods

Chemometrics and Intelligent Laboratory Systems

Volumn 127, Issue , 2013, Pages 166-176

  Sang, Peng ^a,b   Zou, Jian Wei ^a,b   Dai, Dong Mei ^a   Hu, Gui Xiang ^a   Jiang, Yong Jun ^a  

^a ZHEJIANG UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Cyclodextrin; Complex stability constant; Molecular electrostatic potential; QSPR; Statistical modeling method

Indexed keywords

1,3 PROPANEDIOL; 1,4 BUTANEDIOL; 2 BUTANOL; 2 PROPANOL; 4 NITROANILINE; ACETALDEHYDE; ACETONE; ACETONITRILE; ALCOHOL; ANILINE; BENZENE; BETA CYCLODEXTRIN; BROMOBENZENE; BUTANOL; CARBON TETRACHLORIDE; CHLOROFORM; CYCLOHEXANOL; DIETHYLAMINE; ETHYLENE GLYCOL; FLUOROBENZENE; HYDROQUINONE; IODOBENZENE; ISOBUTANOL; METHANOL; PENTANOL; PHENOL; PROPANOL; TERT BUTYL ALCOHOL; TETRAHYDROFURAN;

ANALYSIS OF COVARIANCE; ARTICLE; CHEMICAL STRUCTURE; CHEMOMETRIC ANALYSIS; COMPLEX FORMATION; COMPUTER PROGRAM; COMPUTER SIMULATION; CORRELATION COEFFICIENT; INTERMETHOD COMPARISON; LEAST SQUARES SUPPORT VECTOR MACHINE; MONTE CARLO METHOD; MULTIPLE LINEAR REGRESSION ANALYSIS; NORMAL DISTRIBUTION; PARTIAL LEAST SQUARES REGRESSION; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; RANDOM FOREST; REGRESSION ANALYSIS; RELIABILITY; ROOT MEAN SQUARE ERROR OF PREDICTION; STATIC ELECTRICITY; STATISTICAL ANALYSIS; STRUCTURE ACTIVITY RELATION; SUPPORT VECTOR MACHINE; VALIDATION PROCESS;

EID: 84880709955     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2013.06.012     Document Type: Article

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