메뉴 건너뛰기




Volumn 128, Issue , 2013, Pages 56-65

Uninformative variable elimination assisted by Gram-Schmidt Orthogonalization/successive projection algorithm for descriptor selection in QSAR

Author keywords

Anti HIV drugs; Gram Schmidt Orthogonalization; Ordered variable selection; QSAR; Selwood data; Uninformative Variable Elimination

Indexed keywords

1 (2 HDYROXYETHOXYMETHYL) 6 (PHENYLTHIO)THYMINE DERIVATIVE; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; THYMINE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 84882796205     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2013.07.008     Document Type: Article
Times cited : (15)

References (54)
  • 1
    • 72949109127 scopus 로고    scopus 로고
    • Monte Carlo method for identification of outlier molecules in QSAR studies
    • Laszlo T. Monte Carlo method for identification of outlier molecules in QSAR studies. Journal of Mathematical Chemistry 2010, 47:174-190.
    • (2010) Journal of Mathematical Chemistry , vol.47 , pp. 174-190
    • Laszlo, T.1
  • 2
    • 78650649260 scopus 로고    scopus 로고
    • Variable selection in regression-a tutorial
    • Andersen C.M., Bro R. Variable selection in regression-a tutorial. Journal of Chemometrics 2010, 24:728-737.
    • (2010) Journal of Chemometrics , vol.24 , pp. 728-737
    • Andersen, C.M.1    Bro, R.2
  • 3
    • 58549092572 scopus 로고    scopus 로고
    • Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression
    • Teófilo R.F., Martins J.P.A., Ferreira M.M.C. Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression. Journal of Chemometrics 2009, 23:32-48.
    • (2009) Journal of Chemometrics , vol.23 , pp. 32-48
    • Teófilo, R.F.1    Martins, J.P.A.2    Ferreira, M.M.C.3
  • 4
    • 0026713020 scopus 로고
    • Identification and application of a prognostic vector for use in multivariate calibration and prediction
    • Willies R.P., Swinkels D.A.J., Maeder M. Identification and application of a prognostic vector for use in multivariate calibration and prediction. Chemometrics and Intelligent Laboratory Systems 1992, 15:185-193.
    • (1992) Chemometrics and Intelligent Laboratory Systems , vol.15 , pp. 185-193
    • Willies, R.P.1    Swinkels, D.A.J.2    Maeder, M.3
  • 5
    • 21244436700 scopus 로고    scopus 로고
    • Performance of some variable selection methods when multicollinearity is present
    • Chong I.-G., Jun C.-H. Performance of some variable selection methods when multicollinearity is present. Chemometrics and Intelligent Laboratory Systems 2005, 78:103-112.
    • (2005) Chemometrics and Intelligent Laboratory Systems , vol.78 , pp. 103-112
    • Chong, I.-G.1    Jun, C.-H.2
  • 6
    • 0008641556 scopus 로고
    • Wavelength selection method for multicomponent spectrophotometric determinations using partial least squares
    • Garido Frenich A., Jouan-Rimbaud D., Massart D.L., Martinez Galera M., Martinez Vidal J.L. Wavelength selection method for multicomponent spectrophotometric determinations using partial least squares. Analyst 1995, 120:2787-2792.
    • (1995) Analyst , vol.120 , pp. 2787-2792
    • Garido Frenich, A.1    Jouan-Rimbaud, D.2    Massart, D.L.3    Martinez Galera, M.4    Martinez Vidal, J.L.5
  • 7
    • 78650634182 scopus 로고    scopus 로고
    • Is your QSAR/QSPR descriptor real or trash?
    • Kiralj R., Ferreira M.M.C. Is your QSAR/QSPR descriptor real or trash?. Journal of Chemometrics 2010, 24:681-693.
    • (2010) Journal of Chemometrics , vol.24 , pp. 681-693
    • Kiralj, R.1    Ferreira, M.M.C.2
  • 8
  • 10
    • 0034398904 scopus 로고    scopus 로고
    • Variable selection in near infrared spectroscopy based on significance testing in partial least square regression
    • Westad F., Martens H. Variable selection in near infrared spectroscopy based on significance testing in partial least square regression. Journal of Near Infrared Spectroscopy 2000, 8:117-124.
    • (2000) Journal of Near Infrared Spectroscopy , vol.8 , pp. 117-124
    • Westad, F.1    Martens, H.2
  • 11
    • 54249147321 scopus 로고    scopus 로고
    • Near-infrared reflectance spectroscopy and multivariate calibration techniques applied to modelling the crude protein, fiber and fat content in rapeseed meal
    • Daszykowski M., Wrobel M.S., Czarnik-Matusewicz H., Walczak B. Near-infrared reflectance spectroscopy and multivariate calibration techniques applied to modelling the crude protein, fiber and fat content in rapeseed meal. Analyst 2008, 133:1523-1531.
    • (2008) Analyst , vol.133 , pp. 1523-1531
    • Daszykowski, M.1    Wrobel, M.S.2    Czarnik-Matusewicz, H.3    Walczak, B.4
  • 13
    • 65649132723 scopus 로고    scopus 로고
    • A wavelength selection method based on randomization test for near-infrared spectral analysis
    • Xu H., Liu Z., Cai W., Shao X. A wavelength selection method based on randomization test for near-infrared spectral analysis. Chemometrics and Intelligent Laboratory Systems 2009, 97:189-193.
    • (2009) Chemometrics and Intelligent Laboratory Systems , vol.97 , pp. 189-193
    • Xu, H.1    Liu, Z.2    Cai, W.3    Shao, X.4
  • 16
    • 53649089869 scopus 로고    scopus 로고
    • A functional-based approach to the retention in thin layer chromatographic screening systems
    • Komsta L. A functional-based approach to the retention in thin layer chromatographic screening systems. Analytica Chimica Acta 2008, 629:66-72.
    • (2008) Analytica Chimica Acta , vol.629 , pp. 66-72
    • Komsta, L.1
  • 18
    • 0037362091 scopus 로고    scopus 로고
    • The comparative molecular surface analysis (CoMSA) with modified uninformative variable elimination-PLS (UVE-PLS) method: application to the steroids binding the aromatase enzyme
    • Polanski J., Gieleciak R. The comparative molecular surface analysis (CoMSA) with modified uninformative variable elimination-PLS (UVE-PLS) method: application to the steroids binding the aromatase enzyme. Journal of Chemical Information and Computer Sciences 2003, 43:656-666.
    • (2003) Journal of Chemical Information and Computer Sciences , vol.43 , pp. 656-666
    • Polanski, J.1    Gieleciak, R.2
  • 20
    • 44949102149 scopus 로고    scopus 로고
    • Classification of genomic data: some aspects of feature selection
    • Czekaj T., Wu W., Walczak B. Classification of genomic data: some aspects of feature selection. Talanta 2008, 76:564-574.
    • (2008) Talanta , vol.76 , pp. 564-574
    • Czekaj, T.1    Wu, W.2    Walczak, B.3
  • 22
    • 0035982125 scopus 로고    scopus 로고
    • Variable reduction algorithm for atomic emission spectra: application to multivariate calibration and quantitative analysis of industrial samples
    • Griffiths M.L., Svozil D., Worsfold P., Denham S., Evans H. Variable reduction algorithm for atomic emission spectra: application to multivariate calibration and quantitative analysis of industrial samples. Journal of Analytical Atomic Spectrometry 2002, 17:800-812.
    • (2002) Journal of Analytical Atomic Spectrometry , vol.17 , pp. 800-812
    • Griffiths, M.L.1    Svozil, D.2    Worsfold, P.3    Denham, S.4    Evans, H.5
  • 23
    • 79954634261 scopus 로고    scopus 로고
    • Variable selection in near-infrared spectroscopy: benchmarking of feature selection methods on biodiesel data
    • Balabin R.M., Smirnov R.M. Variable selection in near-infrared spectroscopy: benchmarking of feature selection methods on biodiesel data. Analytica Chimica Acta 2011, 692:63-72.
    • (2011) Analytica Chimica Acta , vol.692 , pp. 63-72
    • Balabin, R.M.1    Smirnov, R.M.2
  • 24
    • 55549111173 scopus 로고    scopus 로고
    • New cut-off criterion for uninformative variable elimination in multivariate calibration of near-infrared spectra for the determination of heroin in illicit street drugs
    • Moros J., Kuligowski J., Quintás G., Garrigues S., Guardia M.D.L. New cut-off criterion for uninformative variable elimination in multivariate calibration of near-infrared spectra for the determination of heroin in illicit street drugs. Analytica Chimica Acta 2008, 630:150-160.
    • (2008) Analytica Chimica Acta , vol.630 , pp. 150-160
    • Moros, J.1    Kuligowski, J.2    Quintás, G.3    Garrigues, S.4    Guardia, M.D.L.5
  • 25
    • 0033887578 scopus 로고    scopus 로고
    • Application of the modified UVE-PLS method for a mid-infrared absorption spectral data set of water ethanol mixtures
    • Koshoubu J., Iwata T., Minami S. Application of the modified UVE-PLS method for a mid-infrared absorption spectral data set of water ethanol mixtures. Applied Spectroscopy 2000, 54:148-152.
    • (2000) Applied Spectroscopy , vol.54 , pp. 148-152
    • Koshoubu, J.1    Iwata, T.2    Minami, S.3
  • 26
    • 38149087476 scopus 로고    scopus 로고
    • A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra
    • Cai W., Li Y., Shao X. A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra. Chemometrics and Intelligent Laboratory Systems 2008, 90:188-194.
    • (2008) Chemometrics and Intelligent Laboratory Systems , vol.90 , pp. 188-194
    • Cai, W.1    Li, Y.2    Shao, X.3
  • 27
    • 40849123845 scopus 로고    scopus 로고
    • An ensemble of Monte Carlo uninformative variable elimination for wavelength selection
    • Han Q.-J., Wu H.-L., Cai C.-B., Xu L., Yu R.-Q. An ensemble of Monte Carlo uninformative variable elimination for wavelength selection. Analytica Chimica Acta 2008, 612:121-125.
    • (2008) Analytica Chimica Acta , vol.612 , pp. 121-125
    • Han, Q.-J.1    Wu, H.-L.2    Cai, C.-B.3    Xu, L.4    Yu, R.-Q.5
  • 28
    • 0037841526 scopus 로고    scopus 로고
    • Cross-validation as the objective functions for variable selection techniques
    • Baumann K. Cross-validation as the objective functions for variable selection techniques. Trends in Analytical Chemistry 2003, 22:395-406.
    • (2003) Trends in Analytical Chemistry , vol.22 , pp. 395-406
    • Baumann, K.1
  • 29
    • 0034307148 scopus 로고    scopus 로고
    • Improved computation of the standard error in the regression coefficient estimates of a multivariate calibration model
    • Faber N.M. Improved computation of the standard error in the regression coefficient estimates of a multivariate calibration model. Analytical Chemistry 2000, 72:4675-4676.
    • (2000) Analytical Chemistry , vol.72 , pp. 4675-4676
    • Faber, N.M.1
  • 34
    • 33847272257 scopus 로고    scopus 로고
    • Application of radial basis function networks and successive projection algorithm in a QSAR study of anti-HIV activity for a large group of HEPT derivatives
    • Kompany-Zareh M., Akhlaghi Y. Application of radial basis function networks and successive projection algorithm in a QSAR study of anti-HIV activity for a large group of HEPT derivatives. Journal of Chemometrics 2006, 20:1-12.
    • (2006) Journal of Chemometrics , vol.20 , pp. 1-12
    • Kompany-Zareh, M.1    Akhlaghi, Y.2
  • 36
    • 41049103064 scopus 로고    scopus 로고
    • Successive projections algorithm combined with uninformative variable elimination for spectral variable selection
    • Ye S., Wang D., Min S. Successive projections algorithm combined with uninformative variable elimination for spectral variable selection. Chemometrics and Intelligent Laboratory Systems 2008, 91:194-199.
    • (2008) Chemometrics and Intelligent Laboratory Systems , vol.91 , pp. 194-199
    • Ye, S.1    Wang, D.2    Min, S.3
  • 37
    • 34948832001 scopus 로고    scopus 로고
    • Correlation Weighted successive projections algorithm as a novel method for variable selection in QSAR studies: investigation of anti-HIV activity of HEPT derivatives
    • Kompany-Zareh M., Akhlaghi Y. Correlation Weighted successive projections algorithm as a novel method for variable selection in QSAR studies: investigation of anti-HIV activity of HEPT derivatives. Journal of Chemometrics 2007, 21:239-250.
    • (2007) Journal of Chemometrics , vol.21 , pp. 239-250
    • Kompany-Zareh, M.1    Akhlaghi, Y.2
  • 40
    • 0026543676 scopus 로고
    • Structure-activity relationships of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thiamine analogues: effect of substitutions at the C-6 phenyl ring and the C-5 position on anti-HIV-1 activity
    • Tanaka H., Takashima H., Ubasawa M., Sekiya K., Nitta I., Baba M., Shigata S., Walker R.T., Declercq E., Miyasaka T. Structure-activity relationships of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thiamine analogues: effect of substitutions at the C-6 phenyl ring and the C-5 position on anti-HIV-1 activity. Journal of Medicinal Chemistry 1992, 35:337-345.
    • (1992) Journal of Medicinal Chemistry , vol.35 , pp. 337-345
    • Tanaka, H.1    Takashima, H.2    Ubasawa, M.3    Sekiya, K.4    Nitta, I.5    Baba, M.6    Shigata, S.7    Walker, R.T.8    Declercq, E.9    Miyasaka, T.10
  • 43
    • 0028046665 scopus 로고
    • Variable selection in QSAR studies. I. An evolutionary algorithm
    • Kubinyi H. Variable selection in QSAR studies. I. An evolutionary algorithm. Quantitative Structure-Activity Relationships 1994, 13:285-294.
    • (1994) Quantitative Structure-Activity Relationships , vol.13 , pp. 285-294
    • Kubinyi, H.1
  • 44
    • 0028548591 scopus 로고
    • Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships
    • Luke B.T. Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships. Journal of Chemical Information and Computer Sciences 1994, 34:1279-1287.
    • (1994) Journal of Chemical Information and Computer Sciences , vol.34 , pp. 1279-1287
    • Luke, B.T.1
  • 45
    • 0028344873 scopus 로고
    • On identifying likely determinants of biological activity in high-dimensional QSAR
    • McFarland J.W., Gans D.J. On identifying likely determinants of biological activity in high-dimensional QSAR. Quantitative Structure-Activity Relationships 1994, 13:11-17.
    • (1994) Quantitative Structure-Activity Relationships , vol.13 , pp. 11-17
    • McFarland, J.W.1    Gans, D.J.2
  • 46
    • 0028467707 scopus 로고
    • Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
    • Rogers D.R., Hopfinger A. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. Journal of Chemical Information and Computer Sciences 1994, 34:854-866.
    • (1994) Journal of Chemical Information and Computer Sciences , vol.34 , pp. 854-866
    • Rogers, D.R.1    Hopfinger, A.2
  • 47
    • 2942720566 scopus 로고    scopus 로고
    • Detecting "bad" regression models: multicriteria fitness functions in regression analysis
    • Todeschin R., Consonni V., Mauri A., Pavan M. Detecting "bad" regression models: multicriteria fitness functions in regression analysis. Analytica Chimica Acta 2004, 515:199-208.
    • (2004) Analytica Chimica Acta , vol.515 , pp. 199-208
    • Todeschin, R.1    Consonni, V.2    Mauri, A.3    Pavan, M.4
  • 48
    • 0000481568 scopus 로고    scopus 로고
    • Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
    • Waller C.L. Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies. Journal of Chemical Information and Computer Sciences 1999, 39:345-355.
    • (1999) Journal of Chemical Information and Computer Sciences , vol.39 , pp. 345-355
    • Waller, C.L.1
  • 49
    • 0031085412 scopus 로고    scopus 로고
    • QSAR based on Multiple Linear Regression and PLS methods for the anti-HIV activity of a large group of HEPT derivatives
    • Luco J.M., Ferretti F.H. QSAR based on Multiple Linear Regression and PLS methods for the anti-HIV activity of a large group of HEPT derivatives. Journal of Chemical Information and Computer Sciences 1997, 37:392-401.
    • (1997) Journal of Chemical Information and Computer Sciences , vol.37 , pp. 392-401
    • Luco, J.M.1    Ferretti, F.H.2
  • 50
    • 0346207528 scopus 로고    scopus 로고
    • Comparative quantitative structure-activity relationship studies on anti-HIV drugs
    • Garg R., Gupta S.P., Gao H., Babu M.S., Debnath A.K. Comparative quantitative structure-activity relationship studies on anti-HIV drugs. Chemical Reviews 1999, 99:3525-3601.
    • (1999) Chemical Reviews , vol.99 , pp. 3525-3601
    • Garg, R.1    Gupta, S.P.2    Gao, H.3    Babu, M.S.4    Debnath, A.K.5
  • 51
    • 0033628605 scopus 로고    scopus 로고
    • Use of artificial neural networks in a QSAR study of anti-HIV activity for a large group of HEPT derivatives
    • Jalali-Heravi M., Parastar F. Use of artificial neural networks in a QSAR study of anti-HIV activity for a large group of HEPT derivatives. Journal of Chemical Information and Computer Sciences 2000, 40:147-154.
    • (2000) Journal of Chemical Information and Computer Sciences , vol.40 , pp. 147-154
    • Jalali-Heravi, M.1    Parastar, F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.