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Volumn 17, Issue 5, 2012, Pages 6126-6145

A QSAR study of environmental estrogens based on a novel variable selection method

Author keywords

Application domain; Estrogen; LogRBA; QSAR; Variable selection method based on variable interaction (VSMVI)

Indexed keywords

ESTROGEN; ESTROGEN RECEPTOR;

EID: 84861488424     PISSN: None     EISSN: 14203049     Source Type: Journal    
DOI: 10.3390/molecules17056126     Document Type: Article
Times cited : (12)

References (51)
  • 1
    • 0242577782 scopus 로고    scopus 로고
    • Comfa and docking study of novel estrogen receptor subtype selective ligands
    • Wolohan, P.; Reichert, D.E. CoMFA and docking study of novel estrogen receptor subtype selective ligands. J. Comput. Aided Mol. Des. 2003, 17, 313-328.
    • (2003) J. Comput. Aided Mol. Des. , vol.17 , pp. 313-328
    • Wolohan, P.1    Reichert, D.E.2
  • 2
    • 0032052810 scopus 로고    scopus 로고
    • An updated review of environmental estrogen and androgen mimics and antagonists
    • Sonnenschein, C.; Soto, A.M. An updated review of environmental estrogen and androgen mimics and antagonists. J. Steroid Biochem. Mol. Biol. 1998, 65, 143-150.
    • (1998) J. Steroid Biochem. Mol. Biol. , vol.65 , pp. 143-150
    • Sonnenschein, C.1    Soto, A.M.2
  • 5
    • 0031762676 scopus 로고    scopus 로고
    • Rapid screening of environmental chemicals for estrogen receptor binding capacity
    • Bolger, R.; Wiese, T.E.; Ervin, K.; Nestich, S.; Checovich, W. Rapid Screening of environmental chemicals for estrogen receptor binding capacity. Environ. Health Perspect. 1998, 106, 551-557.
    • (1998) Environ. Health Perspect. , vol.106 , pp. 551-557
    • Bolger, R.1    Wiese, T.E.2    Ervin, K.3    Nestich, S.4    Checovich, W.5
  • 7
    • 0037424603 scopus 로고    scopus 로고
    • Qsar models in receptor-mediated effects: The nuclear receptor superfamily
    • Fang, H.; Tong, W.; Welsh, W.; Sheehan, D. QSAR models in receptor-mediated effects: The nuclear receptor superfamily. J. Mol. Struc. Theochem 2003, 622, 113-125.
    • (2003) J. Mol. Struc. Theochem , vol.622 , pp. 113-125
    • Fang, H.1    Tong, W.2    Welsh, W.3    Sheehan, D.4
  • 8
    • 0142057083 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals
    • Schmieder, P.; Ankley, G.; Mekenyan, O.; Walker, J.; Bradbury, S. Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals. Environ. Toxicol. Chem. 2003, 22, 1844-1854.
    • (2003) Environ. Toxicol. Chem. , vol.22 , pp. 1844-1854
    • Schmieder, P.1    Ankley, G.2    Mekenyan, O.3    Walker, J.4    Bradbury, S.5
  • 9
    • 0011867814 scopus 로고
    • The relationship between occam's razor and convergent guessing
    • Wolpert, D. The relationship between Occam's razor and convergent guessing. Complex Syst. 1990, 4, 319-368.
    • (1990) Complex Syst. , vol.4 , pp. 319-368
    • Wolpert, D.1
  • 10
    • 0034324043 scopus 로고    scopus 로고
    • A formalism for relevance and its application in feature subset selection
    • Bell, D.; Wang, H. A formalism for relevance and its application in feature subset selection. Mach. Learn. 2000, 41, 175-195.
    • (2000) Mach. Learn. , vol.41 , pp. 175-195
    • Bell, D.1    Wang, H.2
  • 12
    • 48249103571 scopus 로고    scopus 로고
    • Variable selection in qsar models for drug design
    • Tsygankova, I.G. Variable selection in QSAR models for drug design. Curr. Comput. Aided Drug Des. 2008, 4, 132-142.
    • (2008) Curr. Comput. Aided Drug Des. , vol.4 , pp. 132-142
    • Tsygankova, I.G.1
  • 13
    • 0032636011 scopus 로고    scopus 로고
    • Some risks in the construction and analysis of supersaturated designs
    • Abraham, B.; Chipman, H.; Vijayan, K. Some risks in the construction and analysis of supersaturated designs. Technometrics 1999, 41, 135-141.
    • (1999) Technometrics , vol.41 , pp. 135-141
    • Abraham, B.1    Chipman, H.2    Vijayan, K.3
  • 14
    • 0034025227 scopus 로고    scopus 로고
    • A robust structure-activity relationship (sar) model for esters that cause skin irritation in humans
    • Smith, J.S.; Macina, O.T.; Sussman, N.B.; Luster, M.I.; Karol, M.H. A robust structure-activity relationship (SAR) model for esters that cause skin irritation in humans. Toxicol. Sci. 2000, 55, 215-222.
    • (2000) Toxicol. Sci. , vol.55 , pp. 215-222
    • Smith, J.S.1    Macina, O.T.2    Sussman, N.B.3    Luster, M.I.4    Karol, M.H.5
  • 15
    • 0031470174 scopus 로고    scopus 로고
    • Analysis of environmental data with censored observations
    • Liu, S.; Lu, J.-C.; Kolpin, D.W.; Meeker, W.Q. Analysis of environmental data with censored observations. Environ. Sci. Technol. 1997, 31, 3358-3362.
    • (1997) Environ. Sci. Technol. , vol.31 , pp. 3358-3362
    • Liu, S.1    Lu, J.-C.2    Kolpin, D.W.3    Meeker, W.Q.4
  • 16
    • 0038512063 scopus 로고    scopus 로고
    • VSMP a novel variable selection and modeling method based on the prediction
    • Liu, S.S.; Liu, H.L.; Yin, C.S.; Wang, L.S. VSMP: A novel variable selection and modeling method based on the prediction. J. Chem. Inf. Comput. Sci. 2003, 43, 964-969.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 964-969
    • Liu, S.S.1    Liu, H.L.2    Yin, C.S.3    Wang, L.S.4
  • 17
    • 0034265479 scopus 로고    scopus 로고
    • Unsupervised forward selection: A method for eliminating redundant variables
    • Whitley, D.; Ford, M.; Livingstone, D. Unsupervised forward selection: a method for eliminating redundant variables. J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1160-1168
    • Whitley, D.1    Ford, M.2    Livingstone, D.3
  • 19
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
    • Zheng, W.F.; Tropsha, A. Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle. J. Chem. Inf. Comput. Sci. 2000, 40, 185-194.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 185-194
    • Zheng, W.F.1    Tropsha, A.2
  • 20
    • 0028046665 scopus 로고
    • Variable selection in qsar studies. I. An evolutionary algorithm
    • Kubinyi, H. Variable selection in QSAR studies. I. An evolutionary algorithm. QSAR Comb. Sci. 1994, 13, 285-294.
    • (1994) QSAR Comb. Sci. , vol.13 , pp. 285-294
    • Kubinyi, H.1
  • 21
    • 0037186503 scopus 로고    scopus 로고
    • Feature selection for structure-activity correlation using binary particle swarms
    • Agrafiotis, D.; Cedeno, W. Feature selection for structure-activity correlation using binary particle swarms. J. Med. Chem. 2002, 45, 1098-1107.
    • (2002) J. Med. Chem. , vol.45 , pp. 1098-1107
    • Agrafiotis, D.1    Cedeno, W.2
  • 22
    • 23844525967 scopus 로고    scopus 로고
    • Modified ant colony optimization algorithm for variable selection in qsar modeling: Qsar studies of cyclooxygenase inhibitors
    • Shen, Q.; Jiang, J.H.; Tao, J.C.; Shen, G.L.; Yu, R.Q. Modified ant colony optimization algorithm for variable selection in QSAR modeling: QSAR studies of cyclooxygenase inhibitors. J. Chem. Inf. Model. 2005, 45, 1024-1029.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 1024-1029
    • Shen, Q.1    Jiang, J.H.2    Tao, J.C.3    Shen, G.L.4    Yu, R.Q.5
  • 23
    • 0032517815 scopus 로고    scopus 로고
    • Validation and verification of regression in small data sets
    • Martens, H.A.; Dardenne, P. Validation and verification of regression in small data sets. Chemometr. Intell. Lab. Syst. 1998, 44, 99-121.
    • (1998) Chemometr. Intell. Lab. Syst. , vol.44 , pp. 99-121
    • Martens, H.A.1    Dardenne, P.2
  • 24
    • 1542703385 scopus 로고
    • Leverage and influence measures for principal component regression
    • Naes, T. Leverage and influence measures for principal component regression. Chemometr. Intell. Lab. Syst. 1989, 5, 155-168.
    • (1989) Chemometr. Intell. Lab. Syst. , vol.5 , pp. 155-168
    • Naes, T.1
  • 26
    • 80053264999 scopus 로고
    • How biased is the apparent error rate of a prediction rule?
    • Efron, B. How biased is the apparent error rate of a prediction rule? J. Am. Stat. Assoc. 1986, 81, 461-470.
    • (1986) J. Am. Stat. Assoc. , vol.81 , pp. 461-470
    • Efron, B.1
  • 27
    • 21144474350 scopus 로고
    • Linear model selection by cross-validation
    • Shao, J. Linear model selection by cross-validation. J. Am. Stat. Assoc. 1993, 88, 486-494.
    • (1993) J. Am. Stat. Assoc. , vol.88 , pp. 486-494
    • Shao, J.1
  • 28
    • 0000859675 scopus 로고
    • An asymptotic equivalence of choice of model by cross-validation and akaike's criterion
    • Stone, M. An asymptotic equivalence of choice of model by cross-validation and Akaike's criterion. J. Roy. Stat. Soc. Ser. B (Methodological) 1977, 39, 44-47.
    • (1977) J. Roy. Stat. Soc. Ser. B (Methodological , vol.39 , pp. 44-47
    • Stone, M.1
  • 29
    • 21144472438 scopus 로고
    • Model selection via multifold cross validation
    • Zhang, P. Model selection via multifold cross validation. Ann. Stat. 1993, 21, 299-313.
    • (1993) Ann. Stat. , vol.21 , pp. 299-313
    • Zhang, P.1
  • 32
    • 0032446607 scopus 로고    scopus 로고
    • The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen
    • Shiau, A.K.; Barstad, D.; Loria, P.M.; Cheng, L.; Kushner, P.J.; Agard, D.A.; Greene, G.L. The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen. Cell 1998, 95, 927-937.
    • (1998) Cell , vol.95 , pp. 927-937
    • Shiau, A.K.1    Barstad, D.2    Loria, P.M.3    Cheng, L.4    Kushner, P.J.5    Agard, D.A.6    Greene, G.L.7
  • 36
    • 0032109698 scopus 로고    scopus 로고
    • Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor
    • Tong, W.; Lowis, D.R.; Perkins, R.; Chen, Y.; Welsh, W.J.; Goddette, D.W.; Heritage, T.W.; Sheehan, D.M. Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. J. Chem. Inf. Comput. Sci. 1998, 38, 669-677.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 669-677
    • Tong, W.1    Lowis, D.R.2    Perkins, R.3    Chen, Y.4    Welsh, W.J.5    Goddette, D.W.6    Heritage, T.W.7    Sheehan, D.M.8
  • 37
    • 10844219583 scopus 로고    scopus 로고
    • Consensus knn qsar: A versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands
    • Asikainen, A.H.; Ruuskanen, J.; Tuppurainen, K.A. Consensus kNN QSAR: A versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands. Environ. Sci. Technol. 2004, 38, 6724-6729.
    • (2004) Environ. Sci. Technol. , vol.38 , pp. 6724-6729
    • Asikainen, A.H.1    Ruuskanen, J.2    Tuppurainen, K.A.3
  • 39
    • 84861491027 scopus 로고    scopus 로고
    • VCCLAB Virtual Computational Chemistry Laboratory Home Page. Available online: accessed on 20 November
    • VCCLAB Virtual Computational Chemistry Laboratory Home Page. Available online: http://www.vcclab.org (accessed on 20 November 2011
    • (2011)
  • 40
    • 0038512063 scopus 로고    scopus 로고
    • VSMP a novel variable selection and modeling method based on the prediction
    • Liu, S.S.; Liu, H.L.; Yin, C.S.; Wang, L.S. VSMP: A novel variable selection and modeling method based on the prediction. J. Chem. Inf. Comput. Sci. 2003, 43, 964-969.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 964-969
    • Liu, S.S.1    Liu, H.L.2    Yin, C.S.3    Wang, L.S.4
  • 41
    • 0343624610 scopus 로고
    • The gmdh algorithm of ivakhnenko
    • Farlow, S.J. The GMDH algorithm of ivakhnenko. Am. Stat. 1981, 35, 210-215.
    • (1981) Am. Stat. , vol.35 , pp. 210-215
    • Farlow, S.J.1
  • 43
    • 85162647932 scopus 로고
    • Predictive ability of regression models. Part i: Standard deviation of prediction errors (sdep
    • Cruciani, G.; Baroni, M.; Clementi, S.; Costantino, G.; Riganelli, D.; Skagerberg, B. Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP). J. Chemom. 1992, 6, 335-346.
    • (1992) J. Chemom. , vol.6 , pp. 335-346
    • Cruciani, G.1    Baroni, M.2    Clementi, S.3    Costantino, G.4    Riganelli, D.5    Skagerberg, B.6
  • 44
    • 0037841526 scopus 로고    scopus 로고
    • Cross-validation as the objective function for variable-selection techniques
    • Baumann, K. Cross-validation as the objective function for variable-selection techniques. Trac-Trends Anal. Chem. 2003, 22, 395-406.
    • (2003) Trac-Trends Anal. Chem. , vol.22 , pp. 395-406
    • Baumann, K.1
  • 46
    • 34250628103 scopus 로고    scopus 로고
    • Principles of qsar models validation: Internal and external
    • Gramatica, P. Principles of QSAR models validation: Internal and external. QSAR Comb. Sci. 2007, 26, 694-701.
    • (2007) QSAR Comb. Sci. , vol.26 , pp. 694-701
    • Gramatica, P.1
  • 48
    • 27744590591 scopus 로고    scopus 로고
    • Qsar applicability domain estimation by projection of the training set in descriptor space: A review
    • Jaworska, J.; Nikolova-Jeliazkova, N.; Aldenberg, T. QSAR applicability domain estimation by projection of the training set in descriptor space: A review. Altern. Lab. Anim. 2005, 33, 445-459.
    • (2005) Altern. Lab. Anim. , vol.33 , pp. 445-459
    • Jaworska, J.1    Nikolova-Jeliazkova, N.2    Aldenberg, T.3
  • 49
    • 34347393895 scopus 로고    scopus 로고
    • Quantitative structure-(chromatographic) retention relationships
    • Héberger, K. Quantitative structure-(chromatographic) retention relationships. J. Chromatogr. A 2007, 1158, 273-305.
    • (2007) J. Chromatogr. A , vol.1158 , pp. 273-305
    • Héberger, K.1
  • 50
    • 84900531145 scopus 로고
    • Statistical validation of qsar results
    • Waterbeemd, H.V.D., Ed.; Wiley VCH Publishers, Inc.: New York, NY, USA
    • Wold, S.; Eriksson, L. Statistical Validation of QSAR Results. In Chemometric Methods in Molecular Design; Waterbeemd, H.V.D., Ed.; Wiley VCH Publishers, Inc.: New York, NY, USA, 1995; Volume 2, pp. 309-318.
    • (1995) Chemometric Methods in Molecular Design , vol.2 , pp. 309-318
    • Wold, S.1    Eriksson, L.2
  • 51
    • 78649543896 scopus 로고    scopus 로고
    • Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional chinese medicinal plants
    • Mitra, I.; Saha, A.; Roy, K. Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants. Mol. Simul. 2010, 36, 1067-1079.
    • (2010) Mol. Simul. , vol.36 , pp. 1067-1079
    • Mitra, I.1    Saha, A.2    Roy, K.3


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