Ridge estimated orthogonal signal correction for data preprocessing prior to PLS modeling: QSAR studies of cyclooxygenase-2 inhibitors

Chemometrics and Intelligent Laboratory Systems

Volumn 82, Issue 1-2 SPEC. ISS, 2006, Pages 44-49

  Shen, Qi ^a,b   Jiang, Jian Hui ^a   Shen, Guo li ^a   Yu, Ru Qin ^a  

^a HUNAN UNIVERSITY   (China)

^b ZHENGZHOU UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIINFLAMMATORY AGENT; CYCLOOXYGENASE 2 INHIBITOR;

ALGORITHM; ANALYTICAL ERROR; ARTICLE; CHEMICAL PARAMETERS; CHEMOMETRICS; DATA ANALYSIS; DRUG STRUCTURE; INFORMATION PROCESSING; METHODOLOGY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIGNAL TRANSDUCTION; STATISTICAL MODEL; VALIDATION PROCESS;

EID: 33646118724     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2005.06.015     Document Type: Article

References (20)

1. Fernandez Pierna J.A., Massart D.L., de Noord O.E., and Ricoux Ph. Direct orthogonalizaion: some case studies. Chemometrics and Intelligent Laboratory Systems 55 (2001) 101-108
2. Hoskuldsson A. Variable and subset selection in PLS regression. Chemometrics and Intelligent Laboratory Systems 55 (2001) 23-28
3. Shen Q., Jiang J.-H., Shen G.-L., and Yu R.-Q. Variable selection by an evolution algorithm using modified Cp based on MLR and PLS modeling QSAR studies of carcinogenicity of aromatic amines. Analytical and Bioanalytical Chemistry 375 (2003) 248-254
4. Geladi P., MacDougall K., and Martens H. Linearization and scatter-correction for near-infrared reflectance spectra of meat. Applied Spectroscopy 3 (1985) 491-500
5. Williams P.C., and Norris K. Near-Infrared Technology in Agricultural and Food Industries (1987), American Cereal Association, St. Paul, MN
6. Wold S., Antti H., Lindgren F., and Ohman J. Orthogonal signal correction of near-infrared spectra. Chemometrics and Intelligent Laboratory Systems 44 (1998) 175-185
7. Fearn T. On orthogonal signal correction. Chemometrics and Intelligent Laboratory Systems 50 (2000) 47-52
8. Westerhuis J.A., de Jong S., and Smilde A.K. Direct orthogonal signal correction. Chemometrics and Intelligent Laboratory Systems 56 (2001) 13-25
9. Feudale R.N., Tan H., and Brown S.D. Piecewise orthogonal signal correction. Chemometrics and Intelligent Laboratory Systems 63 (2002) 129-138
10. Svensson O., Kourti T., and MacGregor J.F. An investigation of orthogonal signal correction algorithms and their characterics. Journal of Chemometrics 16 (2002) 176-188
11. Hawkins D.M., Basak S.C., and Shi X. QSAR with few compounds and many features. Journal of Chemical Information and Computer Sciences 41 (2001) 663-670
12. Golub G.H., Heath M., and Wahba G. Generalized cross-validation as a method for choosing a good ridge parameter. Technometrics 21 2 (1979) 215-223
13. Garg R., Kurup A., Mekapati S.B., and Hansch C. Cyclooxygenase (COX) inhibitors: a comparative QSAR study. Chemical Reviews (2003) A-AC
14. Kalgutkar A.S., Kozak K.R., Crews B.C., Hochgesang Jr. G.P., and Marnett L.J. Covalent modification of cyclooxygenase-2 (COX-2) by 2-acetoxyphenyl alkyl sulfides, a new class of selective COX-2 inactivatiors. Journal of Medicinal Chemistry 41 (1998) 4800-4818
15. Rohrbaugh R.H., and Jurs P.C. Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships. Analytica Chimica Acta 199 (1987) 99-109
16. Stanton D.T., and Jurs P.C. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies. Analytical Chemistry 62 (1990) 2323-2329
17. Viswanadhan V.N., Ghose A.K., Revankar G.R., and Robins R.K. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4′. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics. Journal of Chemical Information and Computer Sciences 29 (1989) 163-172
18. 2 QSAR+, Molecular Simulations Inc., San Diego. 1997.
19. Hall L.H., and Kier L.B. The electrotopological state: structure information at the atomic level for molecular graphs. Journal of Chemical Information and Computer Sciences 31 (1991) 76-78
20. Hall L.H., and Kier L.B. Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information. Journal of Chemical Information and Computer Sciences 35 (1995) 1039-1045