메뉴 건너뛰기




Volumn 46, Issue 1, 2006, Pages 65-77

Quantitative structure-activity relationship modeling of juvenile hormone mimetic compounds for Culex pipiens larvae, with a discussion of descriptor-thinning methods

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; DESCRIBING FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PROBLEM SOLVING; RANDOM PROCESSES;

EID: 33244494239     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050215y     Document Type: Conference Paper
Times cited : (36)

References (56)
  • 2
    • 0031305152 scopus 로고    scopus 로고
    • Predicting acute toxicity of benzene derivatives using theoretical molecular descriptors: A hierarchical QSAR approach
    • Gute, B. D.; Basak, S. C. Predicting acute toxicity of benzene derivatives using theoretical molecular descriptors: a hierarchical QSAR approach. SAR QSAR Environ. Res. 1997, 7, 117-131.
    • (1997) SAR QSAR Environ. Res. , vol.7 , pp. 117-131
    • Gute, B.D.1    Basak, S.C.2
  • 4
    • 0004315104 scopus 로고    scopus 로고
    • Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH: Weinheim, Germany, Methods and Principles in Medicinal Chemistry
    • Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors; Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH: Weinheim, Germany, 2000; Methods and Principles in Medicinal Chemistry, Vol. 11.
    • (2000) Handbook of Molecular Descriptors , vol.11
    • Todeschini, R.1    Consonni, V.2
  • 5
    • 0001728908 scopus 로고    scopus 로고
    • Quantum-chemical descriptors in QSAR/QSPR studies
    • Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Quantum-Chemical Descriptors in QSAR/QSPR Studies. Chem. Rev. 1996, 96, 1027-1043.
    • (1996) Chem. Rev. , vol.96 , pp. 1027-1043
    • Karelson, M.1    Lobanov, V.S.2    Katritzky, A.R.3
  • 6
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and applications
    • Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghavan, R.3
  • 7
    • 0141890762 scopus 로고    scopus 로고
    • On the physical interpretation of QSAR models
    • Stanton, D. T. On the Physical Interpretation of QSAR Models. J. Chem. Inf. Comput. Sci. 2003, 43, 1423-1433.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1423-1433
    • Stanton, D.T.1
  • 8
    • 84942484786 scopus 로고
    • Ridge regression: Biased estimation for nonorthogonal problems
    • Hoerl, A. E.; Kennard, R. W. Ridge regression: Biased estimation for nonorthogonal problems. Technometrics 1970, 12, 55-67.
    • (1970) Technometrics , vol.12 , pp. 55-67
    • Hoerl, A.E.1    Kennard, R.W.2
  • 9
    • 84942487147 scopus 로고
    • Ridge regression: Applications to nonorthogonal problems
    • Hoerl, A. E.; Kennard, R. W. Ridge regression: Applications to nonorthogonal problems. Technometrics 1970, 12, 69-82.
    • (1970) Technometrics , vol.12 , pp. 69-82
    • Hoerl, A.E.1    Kennard, R.W.2
  • 10
    • 84952080487 scopus 로고
    • Discussion: PLS in chemical practice
    • Wold, S. Discussion: PLS in chemical practice. Technometrics 1993, 35, 136-139.
    • (1993) Technometrics , vol.35 , pp. 136-139
    • Wold, S.1
  • 11
    • 0000957593 scopus 로고
    • Principal components regression in exploratory statistical research
    • Massy, W. F. Principal components regression in exploratory statistical research. J. Am. Stat. Assoc. 1965, 60, 234-246.
    • (1965) J. Am. Stat. Assoc. , vol.60 , pp. 234-246
    • Massy, W.F.1
  • 12
    • 0036685021 scopus 로고    scopus 로고
    • Generalization of pair-correlation method (PCM) for nonparametric variable selection
    • Héberger, K.; Rajkó, R. Generalization of pair-correlation method (PCM) for nonparametric variable selection. J. Chemom. 2002, 16, 436-443.
    • (2002) J. Chemom. , vol.16 , pp. 436-443
    • Héberger, K.1    Rajkó, R.2
  • 13
    • 3042779076 scopus 로고    scopus 로고
    • Procrustes rotation and pairwise correlation: A parametric and a nonparametric method for variable selection
    • Héberger, K.; Andrade, J. M. Procrustes rotation and pairwise correlation: a parametric and a nonparametric method for variable selection. Croat. Chem. Acta 2004, 77, 117-125.
    • (2004) Croat. Chem. Acta , vol.77 , pp. 117-125
    • Héberger, K.1    Andrade, J.M.2
  • 14
    • 0036636963 scopus 로고    scopus 로고
    • Variable selection using pair-correlation method. Environmental applications
    • Héberger, K.; Rajkó, R. Variable selection using pair-correlation method. Environmental applications. SAR QSAR Environ. Res. 2002, 73,541-554.
    • (2002) SAR QSAR Environ. Res. , vol.73 , pp. 541-554
    • Héberger, K.1    Rajkó, R.2
  • 17
    • 84952149204 scopus 로고
    • A Statistical view of some chemometrics regression tools
    • Frank, I. E.; Friedman, J. H. A Statistical view of some chemometrics regression tools. Technometrics 1993, 35, 109-135.
    • (1993) Technometrics , vol.35 , pp. 109-135
    • Frank, I.E.1    Friedman, J.H.2
  • 18
    • 84952080487 scopus 로고
    • Discussion: PLS in chemical practice
    • Wold, S. Discussion: PLS in chemical practice. Technometrics 1993, 35, 136-139.
    • (1993) Technometrics , vol.35 , pp. 136-139
    • Wold, S.1
  • 21
    • 0343811491 scopus 로고
    • Development of (phenoxyphenoxy)- And (benzylphenoxy)alkanaldoxime O-ethers as potent insect juvenile hormone mimics and their quantitative structure-activity relationsips
    • Niwa, A.; Iwamura, H.; Nakagawa, Y.; Fujita, T. Development of (phenoxyphenoxy)- and (benzylphenoxy)alkanaldoxime O-ethers as potent insect juvenile hormone mimics and their quantitative structure-activity relationsips. J. Agric. Food Chem. 1989, 37, 378-384.
    • (1989) J. Agric. Food Chem. , vol.37 , pp. 378-384
    • Niwa, A.1    Iwamura, H.2    Nakagawa, Y.3    Fujita, T.4
  • 22
    • 0007067817 scopus 로고
    • Development of (phenoxyphenoxy)- And (benxylphenoxy)propyl ethers as potent insect juvenile hormone mimetics
    • Niwa, A.; Iwamura, H.; Nakagawa, Y.; Fujita, T. Development of (phenoxyphenoxy)- and (benxylphenoxy)propyl ethers as potent insect juvenile hormone mimetics. J. Agric. Food Chem. 1989, 37, 462-467.
    • (1989) J. Agric. Food Chem. , vol.37 , pp. 462-467
    • Niwa, A.1    Iwamura, H.2    Nakagawa, Y.3    Fujita, T.4
  • 23
    • 33646807283 scopus 로고
    • Development of (4-alkoxyphenoxy)- And (4-alkoxyphenoxy)alkanaldoxime O-ethers as potent insect juvenile hormone mimics and their structure-activity relationships
    • Niwa, A.; Iwamura, H.; Nakagawa, Y.; Fujita, T. Development of (4-alkoxyphenoxy)- and (4-alkoxyphenoxy)alkanaldoxime O-ethers as potent insect juvenile hormone mimics and their structure-activity relationships. J. Agric. Food Chem. 1989, 37, 467-472.
    • (1989) J. Agric. Food Chem. , vol.37 , pp. 467-472
    • Niwa, A.1    Iwamura, H.2    Nakagawa, Y.3    Fujita, T.4
  • 24
    • 8644239193 scopus 로고
    • Development of N,O-disubstituted hydroxylamines and N,N-disubstituted amines as insect juvenile hormone mimetics and the role of the nitrogenous function for activity
    • Niwa, A.; Iwamura, H.; Nakagawa, Y.; Fujita, T. Development of N,O-disubstituted hydroxylamines and N,N-disubstituted amines as insect juvenile hormone mimetics and the role of the nitrogenous function for activity. J. Agric. Food Chem. 1990, 38, 514-520.
    • (1990) J. Agric. Food Chem. , vol.38 , pp. 514-520
    • Niwa, A.1    Iwamura, H.2    Nakagawa, Y.3    Fujita, T.4
  • 25
    • 0141449591 scopus 로고
    • Development of 4-alkylphenyl aralkyl ethers and related compounds as potent insect juvenile hormone mimetics and structural aspects of their activity
    • Hayashi, T.; Iwamura, H.; Fujita, T. Development of 4-alkylphenyl aralkyl ethers and related compounds as potent insect juvenile hormone mimetics and structural aspects of their activity. J. Agric. Food Chem. 1990, 38, 1965-971.
    • (1990) J. Agric. Food Chem. , vol.38 , pp. 1965-1971
    • Hayashi, T.1    Iwamura, H.2    Fujita, T.3
  • 26
    • 0542393272 scopus 로고
    • Insect juvenile hormone mimetic activity of (4-substituted)phenoxyalkyl compounds with various nitrogenous and oxygenous functions and its relationship to their electrostatic and stereochemical properties
    • Hayashi, T.; Iwamura, H.; Fujita, T. Insect juvenile hormone mimetic activity of (4-substituted)phenoxyalkyl compounds with various nitrogenous and oxygenous functions and its relationship to their electrostatic and stereochemical properties. J. Agric. Food Chem. 1991, 39, 2029-2038.
    • (1991) J. Agric. Food Chem. , vol.39 , pp. 2029-2038
    • Hayashi, T.1    Iwamura, H.2    Fujita, T.3
  • 27
    • 0542393267 scopus 로고
    • Structural requirements for activity of juvenile hormone mimetic compounds against various insects
    • Hayashi, T.; Iwamura, H.; Fujita, T.; Takakusa, N.; Yamada, T. Structural Requirements for Activity of Juvenile Hormone Mimetic Compounds against Various Insects. J. Agric. Food Chem. 1991, 39, 2039-2045.
    • (1991) J. Agric. Food Chem. , vol.39 , pp. 2039-2045
    • Hayashi, T.1    Iwamura, H.2    Fujita, T.3    Takakusa, N.4    Yamada, T.5
  • 28
    • 0007769159 scopus 로고
    • Chapman, N. B., Shorter, J., Eds.; Plenum Press: New York
    • Hansch, C. In Correlation Analysis in Chemistry; Chapman, N. B., Shorter, J., Eds.; Plenum Press: New York, 1978; pp 397-438.
    • (1978) Correlation Analysis in Chemistry , pp. 397-438
    • Hansch, C.1
  • 29
    • 8544254107 scopus 로고
    • Structural determination of paraffin boiling points
    • Wiener, H. Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 69, 17-20.
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 17-20
    • Wiener, H.1
  • 30
    • 8644280181 scopus 로고
    • On characterization of molecular branching
    • Randić, M. On characterization of molecular branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
    • Randić, M.1
  • 32
    • 0343071989 scopus 로고
    • Information theory, distance matrix and molecular branching
    • Bonchev, D. and Trinajstic, N. Information theory, distance matrix and molecular branching. J. Chem. Phys. 1977, 67, 4517-4533.
    • (1977) J. Chem. Phys. , vol.67 , pp. 4517-4533
    • Bonchev, D.1    Trinajstic, N.2
  • 34
    • 9444296174 scopus 로고
    • Highly discriminating distance-based topological indices
    • Balaban, A. T. Highly discriminating distance-based topological indices. Chem. Phys. Lett. 1982, 89, 399-404.
    • (1982) Chem. Phys. Lett. , vol.89 , pp. 399-404
    • Balaban, A.T.1
  • 36
    • 33847029884 scopus 로고
    • A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlational ability
    • Filip, P. A.; Balaban, T. S.; Balaban, A. T. A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlational ability. J. Math. Chem. 1987, 1, 61-83.
    • (1987) J. Math. Chem. , vol.1 , pp. 61-83
    • Filip, P.A.1    Balaban, T.S.2    Balaban, A.T.3
  • 38
    • 0000901406 scopus 로고    scopus 로고
    • Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, The Netherlands
    • Kier, L. B.; Hall, L. H. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach Science Publishers: Amsterdam, The Netherlands, 1999; pp 455-489.
    • (1999) Topological Indices and Related Descriptors in QSAR and QSPR , pp. 455-489
    • Kier, L.B.1    Hall, L.H.2
  • 39
    • 0004307893 scopus 로고    scopus 로고
    • Hall Associates Consulting: Quincy, MA
    • Molconn-Z, version 3.5; Hall Associates Consulting: Quincy, MA, 2000.
    • (2000) Molconn-Z, Version 3.5
  • 40
    • 0036984821 scopus 로고    scopus 로고
    • Prediction of tissue: Air partition coefficients: A comparison of structure-based and property-based methods
    • Basak, S. C.; Mills, D.; Hawkins, D. M.; El-Masri, H. A. Prediction of tissue: air partition coefficients: A comparison of structure-based and property-based methods. SAR QSAR Environ. Res. 2002, 13, 649-665.
    • (2002) SAR QSAR Environ. Res. , vol.13 , pp. 649-665
    • Basak, S.C.1    Mills, D.2    Hawkins, D.M.3    El-Masri, H.A.4
  • 41
    • 33244497776 scopus 로고    scopus 로고
    • CambridgeSoft Corporation: Cambridge, MA, 200X
    • Chem3D Ultra, version 8; CambridgeSoft Corporation: Cambridge, MA, 200X.
    • Chem3D Ultra, Version 8
  • 42
    • 33244484986 scopus 로고
    • University of Minnesota: Minneapolis, Minnesota
    • APProbe; University of Minnesota: Minneapolis, Minnesota, 1993.
    • (1993) APProbe
  • 44
    • 31544482859 scopus 로고    scopus 로고
    • School of Statistics, University of Minnesota: Minneapolis, MN
    • Hawkins, D. M. LinMods Program; School of Statistics, University of Minnesota: Minneapolis, MN.
    • LinMods Program
    • Hawkins, D.M.1
  • 45
    • 0001287271 scopus 로고    scopus 로고
    • Regression shrinkage and selection via the LASSO
    • Tibshirani, R. Regression shrinkage and selection via the LASSO. J. R. Stat. Soc. B 1996, 58, 267-288.
    • (1996) J. R. Stat. Soc. B , vol.58 , pp. 267-288
    • Tibshirani, R.1
  • 46
    • 0024014204 scopus 로고
    • Influence measures in ridge regression
    • Walker, E.; Birch, J. B. Influence Measures in Ridge Regression. Technometrics 1988, 30, 221-227.
    • (1988) Technometrics , vol.30 , pp. 221-227
    • Walker, E.1    Birch, J.B.2
  • 47
    • 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
  • 49
    • 84861258115 scopus 로고    scopus 로고
    • National Institute of Statistical Sciences (Feb. 3)
    • Liu, J.; Feng, J.; Young, S. PowerMV, version 0.61; National Institute of Statistical Sciences. http://www.niss.org/PowerMV (Feb. 3, 2005).
    • (2005) PowerMV, Version 0.61
    • Liu, J.1    Feng, J.2    Young, S.3
  • 51
    • 0346422408 scopus 로고    scopus 로고
    • Prediction of human blood:air partition coefficient: A comparison of structure-based and property-based methods
    • Basak, S. C.; Mills, D.; Hawkins, D. M.; El-Masri, H. Prediction of human blood:air partition coefficient: A comparison of structure-based and property-based methods. Risk Anal. 2003, 23, 1173-1184.
    • (2003) Risk Anal. , vol.23 , pp. 1173-1184
    • Basak, S.C.1    Mills, D.2    Hawkins, D.M.3    El-Masri, H.4
  • 53
    • 0035353708 scopus 로고    scopus 로고
    • Quantitative structure-property relationships (QSPRs) for the estimation of vapor pressure: A hierarchical approach using mathematical structural descriptors
    • Basak, S. C.; Mills, D. Quantitative structure-property relationships (QSPRs) for the estimation of vapor pressure: A hierarchical approach using mathematical structural descriptors. J. Chem. Inf. Comput. Sci. 2001, 41, 692-701.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 692-701
    • Basak, S.C.1    Mills, D.2
  • 54
    • 28044459869 scopus 로고    scopus 로고
    • Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors
    • submitted for publication
    • Basak, S. C.; Mills, D. Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors. ARKIVOC 2005, submitted for publication.
    • (2005) ARKIVOC
    • Basak, S.C.1    Mills, D.2
  • 55
    • 0041795127 scopus 로고    scopus 로고
    • Predicting mutagenicity of congeneric and diverse sets of chemicals using computed molecular descriptors: A hierarchical approach
    • Benigni, R., Ed.; CRC Press: Boca Raton, FL
    • Basak, S. C.; Mills, D.; Gute, B. D.; Hawkins, D. M. Predicting mutagenicity of congeneric and diverse sets of chemicals using computed molecular descriptors: A hierarchical approach. In Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens; Benigni, R., Ed.; CRC Press: Boca Raton, FL, 2003; pp 207-234.
    • (2003) Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens , pp. 207-234
    • Basak, S.C.1    Mills, D.2    Gute, B.D.3    Hawkins, D.M.4
  • 56
    • 0035746461 scopus 로고    scopus 로고
    • Use of mahematical structural invariants in ihe development of QSPR models
    • Basak, S. C.; Mills, D. Use of mahematical structural invariants in ihe development of QSPR models. MATCH 2001, 44, 15-30.
    • (2001) MATCH , vol.44 , pp. 15-30
    • Basak, S.C.1    Mills, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.