Prediction of the acidic dissociation constant (pKa) of some organic compounds using linear and nonlinear QSPR methods

Molecular Physics

Volumn 107, Issue 14, 2009, Pages 1495-1503

  Goudarzi, Nasser ^a   Goodarzi, Mohammad ^b  

^a SHAHROOD UNIVERSITY OF TECHNOLOGY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

MLR; PLS; Principal component regression; Quantitative structure property relationship; Support vector machines

Indexed keywords

ACIDIC DISSOCIATION; CHEMOMETRICS; CORRELATION COEFFICIENT; DESCRIPTORS; MLR; MULTIPLE LINEAR REGRESSIONS; PARTIAL LEAST SQUARES; PLS; PRINCIPAL COMPONENT REGRESSION; QSAR STUDIES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; ROOT-MEAN SQUARE ERRORS; STEPWISE MULTIPLE LINEAR REGRESSION; SVM MODEL; TEST SETS; TRAINING SETS;

DISSOCIATION; GEARS; IMAGE RETRIEVAL; MULTILAYER NEURAL NETWORKS; ORGANIC COMPOUNDS; REGRESSION ANALYSIS; STATISTICAL TESTS; SULFUR COMPOUNDS;

SUPPORT VECTOR MACHINES;

EID: 67749133758     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902950394     Document Type: Article

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