Towards better understanding of feature-selection or reduction techniques for Quantitative Structure-Activity Relationship models

TrAC - Trends in Analytical Chemistry

Volumn 42, Issue , 2013, Pages 49-63

  Goodarzi, Mohammad ^a   Heyden, Yvan Vander ^a   Funar Timofei, Simona ^b  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b ACADEMY OF ROMANIAN SCIENTISTS   (Romania)

Author keywords

Aldose reductase inhibitor; Biological activity; Biological property; Feature reduction; Feature selection; Molecular descriptor; Multiple Linear Regression (MLR); Partial Least Squares (PLS); Quantitative Structure Activity Relationship (QSAR); Rho kinase (ROCK) inhibitor

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; LINEAR REGRESSION;

ALDOSE-REDUCTASE INHIBITOR; BIOLOGICAL PROPERTIES; FEATURE REDUCTION; MOLECULAR DESCRIPTORS; MULTIPLE LINEAR REGRESSIONS; PARTIAL LEAST SQUARE (PLS); QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; RHO KINASE (ROCK) INHIBITOR;

FEATURE EXTRACTION;

ALDOSE REDUCTASE INHIBITOR; RHO KINASE INHIBITOR;

ANALYTICAL PARAMETERS; BIOLOGICAL ACTIVITY; CALCULATION; COMPETITIVE ADAPTIVE REWEIGHTED SAMPLING; COMPUTER PROGRAM; CONFORMATION; COVARIANCE SELECTION; FEATURE SELECTION; GENETIC ALGORITHM; INFORMATION PROCESSING; MULTIPLE LINEAR REGRESSION ANALYSIS; ORDERED PREDICTORS SELECTION; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REPLACEMENT METHOD; REVERSE ELIMINATION METHOD TABU SEARCH; REVIEW; SIMULATION; STATISTICAL MODEL; UNINFORMATIVE VARIABLE ELIMINATION; VARIABLE IMPORTANCE IN THE PROJECTION;

EID: 84871519436     PISSN: 01659936     EISSN: 18793142     Source Type: Journal    
DOI: 10.1016/j.trac.2012.09.008     Document Type: Review

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