Toward robust QSPR models: Synergistic utilization of robust regression and variable elimination

Journal of Computational Chemistry

Volumn 29, Issue 6, 2008, Pages 847-860

  Grohmann, Rainer ^a   Schindler, Torsten ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b Novartis Institute for Biomedical Research GmbH and Co KG   (Austria)

Author keywords

IVE PLS; QSPR; Robust PCA; Robust PLS; Robust statistics; Variable selection

Indexed keywords

DATA ACQUISITION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; REGRESSION ANALYSIS;

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS (QSPR); ROBUST STATISTICS; VARIABLE SELECTION;

DRUG PRODUCTS;

DRUG;

ALGORITHM; ARTICLE; BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMISTRY; HUMAN; PERMEABILITY; PHARMACOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS;

ALGORITHMS; HUMANS; MODELS, BIOLOGICAL; MODELS, CHEMICAL; PERMEABILITY; PHARMACEUTICAL PREPARATIONS; PHARMACOLOGY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS;

EID: 41549129876     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20831     Document Type: Article

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