Global and local PLS regression models to predict vapor pressure

QSAR and Combinatorial Science

Volumn 27, Issue 3, 2008, Pages 273-279

  Öberg, Tomas ^a   Liu, Tao ^a  

^a LINNAEUS UNIVERSITY   (Sweden)

Author keywords

External validation; Local regression; Molecular descriptors; Nonlinear modeling; Partial least squares; QSAR; Structure activity relationship; Vapor pressure

Indexed keywords

ATMOSPHERIC MOVEMENTS; COMPUTATIONAL CHEMISTRY; LEAST SQUARES APPROXIMATIONS; REGRESSION ANALYSIS; VAPOR PRESSURE;

EXTERNAL VALIDATION; LOCAL PLS; LOCAL REGRESSION; MOLECULAR DESCRIPTORS; NON-LINEAR MODELLING; PARTIAL LEAST-SQUARES; PLS REGRESSION; QSAR; STRUCTURE-ACTIVITY RELATIONSHIPS; VAPOUR PRESSURES;

HYDROSTATIC PRESSURE;

ORGANIC COMPOUND;

ARTICLE; ATMOSPHERIC TRANSPORT; CALIBRATION; CONFORMATION; CONTROLLED STUDY; ENVIRONMENTAL TEMPERATURE; INTERMETHOD COMPARISON; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; STATISTICAL MODEL; STRUCTURE ANALYSIS; VALIDITY; VAPOR PRESSURE;

EID: 54949098504     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200730038     Document Type: Article

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