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Volumn 28, Issue 4, 2014, Pages 249-259

Reshaped sequential replacement for variable selection in QSPR: Comparison with other reference methods

Author keywords

QSAR; QSPR; Reshaped Sequential Replacement; Variable selection

Indexed keywords

COMPUTATIONAL CHEMISTRY; PARTICLE SWARM OPTIMIZATION (PSO); STATISTICAL MECHANICS;

EID: 84897543946     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.2603     Document Type: Article
Times cited : (17)

References (41)
  • 2
    • 0003016813 scopus 로고    scopus 로고
    • Applying Occam's razor in modeling cognition: a Bayesian approach
    • Myung IJ, Pitt MA. Applying Occam's razor in modeling cognition: a Bayesian approach. Psychon. B. Rev. 1997; 4:79-95.
    • (1997) Psychon. B. Rev. , vol.4 , pp. 79-95
    • Myung, I.J.1    Pitt, M.A.2
  • 3
    • 33745951285 scopus 로고    scopus 로고
    • A bias-variance-complexity trade-off framework for complex system modeling
    • Gavrilova M, Gervasi O, Kumar V, Tan CJK, Taniar D, Laganá A, eds.). Springer: Berlin Heidelberg
    • Yu L, Lai KK, Wang S, Huang W. A bias-variance-complexity trade-off framework for complex system modeling. In Computational Science and Its Applications-ICCSA 2006, Gavrilova M, Gervasi O, Kumar V, Tan CJK, Taniar D, Laganá A, et al. (eds.). Springer: Berlin Heidelberg, 2006; 518-27.
    • (2006) Computational Science and Its Applications-ICCSA 2006 , pp. 518-527
    • Yu, L.1    Lai, K.K.2    Wang, S.3    Huang, W.4
  • 5
    • 33745561205 scopus 로고    scopus 로고
    • An introduction to variable and feature selection
    • Guyon I, Elisseeff A. An introduction to variable and feature selection. J. Mach. Learn. Res. 2003; 3: 1157-82.
    • (2003) J. Mach. Learn. Res. , vol.3 , pp. 1157-1182
    • Guyon, I.1    Elisseeff, A.2
  • 7
    • 33645805259 scopus 로고    scopus 로고
    • A comprehensive overview of the applications of artificial life
    • Kim K-J, Cho S-B. A comprehensive overview of the applications of artificial life. Artif. Life 2006; 12(1): 153-82.
    • (2006) Artif. Life , vol.12 , Issue.1 , pp. 153-182
    • Kim, K.-J.1    Cho, S.-B.2
  • 10
    • 84951507118 scopus 로고
    • Genetic algorithms and machine learning
    • Goldberg DE, Holland JH. Genetic algorithms and machine learning. Mach. Learn. 1988; 3(2-3): 95-9.
    • (1988) Mach. Learn. , vol.3 , Issue.2-3 , pp. 95-99
    • Goldberg, D.E.1    Holland, J.H.2
  • 11
    • 2542498108 scopus 로고    scopus 로고
    • Modified particle swarm optimization algorithm for variable selection in MLR and PLS modelling: QSAR studies of antagonism of angiotensin II antagonists
    • Shen Q, Jiang J-H, Jiao C-X, Shen G, Yu R-Q. Modified particle swarm optimization algorithm for variable selection in MLR and PLS modelling: QSAR studies of antagonism of angiotensin II antagonists. Eur. J. Pharm. Sci. 2004; 22(2-3): 145-52.
    • (2004) Eur. J. Pharm. Sci. , vol.22 , Issue.2-3 , pp. 145-152
    • Shen, Q.1    Jiang, J.-H.2    Jiao, C.-X.3    Shen, G.4    Yu, R.-Q.5
  • 14
    • 85194972808 scopus 로고    scopus 로고
    • Regression shrinkage and selection via the LASSO
    • Tibshirani R Regression shrinkage and selection via the LASSO. J. R. Stat. Soc. Ser. B (Methodological) 1996; 58(1): 267-88.
    • (1996) J. R. Stat. Soc. Ser. B (Methodological) , vol.58 , Issue.1 , pp. 267-288
    • Tibshirani, R.1
  • 16
    • 0000187970 scopus 로고
    • Selection of subsets of regression variables
    • Miller AJ. Selection of subsets of regression variables. J. R. Stat. Soc. Ser. A (General). 1984; 147(3): 89-425.
    • (1984) J. R. Stat. Soc. Ser. A (General). , vol.147 , Issue.3 , pp. 89-425
    • Miller, A.J.1
  • 17
    • 84897428070 scopus 로고    scopus 로고
    • Reshaped Sequential Replacement algorithm: an efficient approach to variable selection
    • (in press). 2014. DOI: 10.1016/j.chemolab.2014.01.011
    • Cassotti M, Grisoni F, Todeschini R. Reshaped Sequential Replacement algorithm: an efficient approach to variable selection. Chemom. Intell. Lab. (in press). 2014. DOI: 10.1016/j.chemolab.2014.01.011
    • Chemom. Intell. Lab.
    • Cassotti, M.1    Grisoni, F.2    Todeschini, R.3
  • 21
    • 0031352450 scopus 로고    scopus 로고
    • A discrete binary version of the particle swarm algorithm
    • IEEE International Conference on Systems, Man, and Cybernetics
    • Kennedy J, Eberhart RC. A discrete binary version of the particle swarm algorithm. IEEE International Conference on Systems, Man, and Cybernetics, 1997; p. 4104-4108 vol.5.
    • (1997) , vol.5 , pp. 4104-4108
    • Kennedy, J.1    Eberhart, R.C.2
  • 22
    • 2942720566 scopus 로고    scopus 로고
    • Detecting 'bad' regression models: multicriteria fitness functions in regression analysis
    • Todeschini R, Consonni V, Mauri A, Pavan, M. Detecting 'bad' regression models: multicriteria fitness functions in regression analysis. Anal. Chim. Acta 2004; 515(1): 199-208.
    • (2004) Anal. Chim. Acta , vol.515 , Issue.1 , pp. 199-208
    • Todeschini, R.1    Consonni, V.2    Mauri, A.3    Pavan, M.4
  • 23
    • 0001739739 scopus 로고
    • Collinearity, power, and interpretation of multiple regression analysis
    • Mason CH, Perreault WD. Collinearity, power, and interpretation of multiple regression analysis. J. Marketing Res. 1991; 28(3): 268-80.
    • (1991) J. Marketing Res. , vol.28 , Issue.3 , pp. 268-280
    • Mason, C.H.1    Perreault, W.D.2
  • 24
    • 84972517124 scopus 로고
    • Collinearity and least squares regression
    • Stewart GW. Collinearity and least squares regression. Stat. Sci. 1987; 2(1): 68-84.
    • (1987) Stat. Sci. , vol.2 , Issue.1 , pp. 68-84
    • Stewart, G.W.1
  • 25
    • 0033557262 scopus 로고    scopus 로고
    • The K correlation index: theory development and its application in chemometrics
    • Todeschini R, Consonni V, Maiocchi A. The K correlation index: theory development and its application in chemometrics. Chemom. Intell. Lab. Syst. 1999; 46(1): 13-29.
    • (1999) Chemom. Intell. Lab. Syst. , vol.46 , Issue.1 , pp. 13-29
    • Todeschini, R.1    Consonni, V.2    Maiocchi, A.3
  • 26
    • 0000174867 scopus 로고    scopus 로고
    • Model validation by permutation tests: applications to variable selection
    • Lindgren F, Hansen B, Karcher W, Sjöström M, Eriksson L. Model validation by permutation tests: applications to variable selection. J. Chemom. 1996; 10(5-6): 521-32.
    • (1996) J. Chemom. , vol.10 , Issue.5-6 , pp. 521-532
    • Lindgren, F.1    Hansen, B.2    Karcher, W.3    Sjöström, M.4    Eriksson, L.5
  • 27
    • 67650348620 scopus 로고    scopus 로고
    • Canonical measure of correlation (CMC) and canonical measure of distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications
    • Todeschini R, Ballabio D, Consonni V, Manganaro A, Mauri A. Canonical measure of correlation (CMC) and canonical measure of distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications. Anal. Chim. Acta 2009; 648(1): 45-51.
    • (2009) Anal. Chim. Acta , vol.648 , Issue.1 , pp. 45-51
    • Todeschini, R.1    Ballabio, D.2    Consonni, V.3    Manganaro, A.4    Mauri, A.5
  • 28
    • 77951050223 scopus 로고    scopus 로고
    • Evaluation of model predictive ability by external validation techniques
    • Consonni V, Ballabio D, Todeschini R. Evaluation of model predictive ability by external validation techniques. J. Chemom. 2010; 24(3-4): 194-201.
    • (2010) J. Chemom. , vol.24 , Issue.3-4 , pp. 194-201
    • Consonni, V.1    Ballabio, D.2    Todeschini, R.3
  • 29
    • 85159245944 scopus 로고    scopus 로고
    • US EPA. Toxicity Estimation Software Tool (T.E.S.T.) [9 September 2013]
    • US EPA 2013. Toxicity Estimation Software Tool (T.E.S.T.)-http://www.epa.gov/nrmrl/std/qsar/qsar.html [9 September 2013]
    • (2013)
  • 30
    • 85159248757 scopus 로고    scopus 로고
    • Talete srl. Dragon (Software for Molecular Descriptor Calculation) Version 6.0. 2012.
    • Talete srl. Dragon (Software for Molecular Descriptor Calculation) Version 6.0-2012-http://www.talete.mi.it/. 2012.
    • (2012)
  • 31
    • 85159251749 scopus 로고    scopus 로고
    • MATLAB. R2012b. The MathWorks Inc.: Massachusetts
    • MATLAB. R2012b. Natick. The MathWorks Inc.: Massachusetts, 2012.
    • (2012) Natick
  • 32
    • 85159252259 scopus 로고    scopus 로고
    • MICHEM website
    • MICHEM website. http://michem.disat.unimib.it/chm/.
  • 33
    • 0034609833 scopus 로고    scopus 로고
    • Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
    • Ertl P, Rohde B, Selzer P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J. Med. Chem. 2000; 43(20): 3714-7.
    • (2000) J. Med. Chem. , vol.43 , Issue.20 , pp. 3714-3717
    • Ertl, P.1    Rohde, B.2    Selzer, P.3
  • 34
    • 0024510069 scopus 로고
    • On a fragment approach to structure-activity correlations
    • Randić M, Jurs PC. On a fragment approach to structure-activity correlations. Quant. Struct.-Act. Relat. 1989; 8(1): 39-48.
    • (1989) Quant. Struct.-Act. Relat. , vol.8 , Issue.1 , pp. 39-48
    • Randić, M.1    Jurs, P.C.2
  • 36
    • 0000381930 scopus 로고    scopus 로고
    • Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods
    • Ghose AK, Viswanadhan VN, Wendoloski JJ. Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods. J. Phys. Chem. A 1998; 102(21): 3762-72.
    • (1998) J. Phys. Chem. A , vol.102 , Issue.21 , pp. 3762-3772
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 37
    • 0024716284 scopus 로고
    • 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
    • Viswanadhan VN, Ghose AK, Revankar GR, Robins RK. 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. J. Chem. Inf. Comput. Sci. 1989; 29(3): 163-72.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , Issue.3 , pp. 163-172
    • Viswanadhan, V.N.1    Ghose, A.K.2    Revankar, G.R.3    Robins, R.K.4
  • 38
    • 79954501839 scopus 로고    scopus 로고
    • Sum of ranking differences for method discrimination and its validation: comparison of ranks with random numbers
    • Héberger K, Kollár-Hunek K. Sum of ranking differences for method discrimination and its validation: comparison of ranks with random numbers. J. Chemom. 2011; 25(4): 151-8.
    • (2011) J. Chemom. , vol.25 , Issue.4 , pp. 151-158
    • Héberger, K.1    Kollár-Hunek, K.2
  • 39
    • 85004844353 scopus 로고
    • Backward, forward and stepwise automated subset selection algorithms: frequency of obtaining authentic and noise variables
    • Derksen S, Keselman HJ. Backward, forward and stepwise automated subset selection algorithms: frequency of obtaining authentic and noise variables. Br. J. Math. Stat. Psychol. 1992; 45(2): 265-82.
    • (1992) Br. J. Math. Stat. Psychol. , vol.45 , Issue.2 , pp. 265-282
    • Derksen, S.1    Keselman, H.J.2
  • 40
    • 0033213971 scopus 로고    scopus 로고
    • Stepwise selection in small data sets: a simulation study of bias in logistic regression analysis
    • Steyerberg EW, Eijkemans MJC, Habbema JDF. Stepwise selection in small data sets: a simulation study of bias in logistic regression analysis. J. Clin. Epidemiol. 1999; 52(10): 935-42.
    • (1999) J. Clin. Epidemiol. , vol.52 , Issue.10 , pp. 935-942
    • Steyerberg, E.W.1    Eijkemans, M.J.C.2    Habbema, J.D.F.3


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