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Volumn 45, Issue 6, 2005, Pages 1507-1519

Variable selection and interpretation in structure - Affinity correlation modeling of estrogen receptor binders

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; GENETIC ENGINEERING; NEURAL NETWORKS; STRUCTURE (COMPOSITION);

EID: 28944454142     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0501645     Document Type: Conference Paper
Times cited : (62)

References (34)
  • 3
    • 0036176115 scopus 로고    scopus 로고
    • Structure-activity relationships for gene activation oestrogenicity: Evaluation of a diverse set of aromatic chemicals
    • Schultz, T. W.; Sinks, G. D.; Cronin, M. T. D. Structure-activity relationships for gene activation oestrogenicity: Evaluation of a diverse set of aromatic chemicals. Environ. Toxicol. 2002, 17, 14-23.
    • (2002) Environ. Toxicol. , vol.17 , pp. 14-23
    • Schultz, T.W.1    Sinks, G.D.2    Cronin, M.T.D.3
  • 4
    • 0347764844 scopus 로고    scopus 로고
    • Critical factors in exposure modelling of endocrine active substances
    • de Voogt, P.; van Hattum, B. Critical factors in exposure modelling of endocrine active substances. Pure Appl. Chem. 2003, 75, 1933-1948.
    • (2003) Pure Appl. Chem. , vol.75 , pp. 1933-1948
    • De Voogt, P.1    Van Hattum, B.2
  • 5
    • 0346504195 scopus 로고    scopus 로고
    • Regulatory application of SAR/QSAR for priority setting of endocrine disrupters: A perspective
    • Tong, W. D.; Fang, H.; Hong, H. X.; Xie, Q.; Perkins, R.; Anson, J.; Sheehan, D. M. Regulatory application of SAR/QSAR for priority setting of endocrine disrupters: A perspective. Pure Appl. Chem. 2003, 75, 2375-2388.
    • (2003) Pure Appl. Chem. , vol.75 , pp. 2375-2388
    • Tong, W.D.1    Fang, H.2    Hong, H.X.3    Xie, Q.4    Perkins, R.5    Anson, J.6    Sheehan, D.M.7
  • 6
    • 0347764764 scopus 로고    scopus 로고
    • Simple, rapid assays for conventional definite testing of endocrine disrupter hazard: Summary and recommendations
    • Fukushima, S.; Freyberger, A. Simple, rapid assays for conventional definite testing of endocrine disrupter hazard: Summary and recommendations. Pure Appl. Chem. 2003, 75, 2479-2482.
    • (2003) Pure Appl. Chem. , vol.75 , pp. 2479-2482
    • Fukushima, S.1    Freyberger, A.2
  • 9
    • 11144325691 scopus 로고
    • Partial least-squares regression: A tutorial
    • Geladi, P.; Kowalski, B. R. Partial least-squares regression: a tutorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 12
    • 0030737774 scopus 로고    scopus 로고
    • Kohonen and counter-propagation artificial neural networks in analytical chemistry
    • Zupan, J.; Novič, M.; Ruisanchez, I.; Kohonen and counter-propagation artificial neural networks in analytical chemistry. Chemom. Intell. Lab. Syst. 1997, 38, 1-23.
    • (1997) Chemom. Intell. Lab. Syst. , vol.38 , pp. 1-23
    • Zupan, J.1    Novič, M.2    Ruisanchez, I.3
  • 13
    • 0000646059 scopus 로고
    • Learning internal representations by error propagation
    • I; Rumalhart, D. E., McClelland, J. L., Eds.; MIT Press: Cambridge
    • Rumelhart, D. E.; Hinton, G. E.; Williams, R. J. Learning internal representations by error propagation. In Microstructures of Cognition, I; Rumalhart, D. E., McClelland, J. L., Eds.; MIT Press: Cambridge, 1986; pp 318-362.
    • (1986) Microstructures of Cognition , pp. 318-362
    • Rumelhart, D.E.1    Hinton, G.E.2    Williams, R.J.3
  • 16
    • 28944448434 scopus 로고    scopus 로고
    • Dragon, Copyright 1997-2004 Developed by. Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences - University of Milano
    • Dragon, Copyright 1997-2004 TALETE srl - Milano, Italy; Developed by Todeschini, R.; Consonni, V.; Mauri, A.; Pavan, M. Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences - University of Milano.
    • TALETE Srl - Milano, Italy
    • Todeschini, R.1    Consonni, V.2    Mauri, A.3    Pavan, M.4
  • 17
    • 0028466540 scopus 로고
    • Comparison of automatic 3-dimensional model builders using 639 X-ray structures
    • Sadowski, J.; Gasteiger, J.; Klebe, G. Comparison of Automatic 3-Dimensional Model Builders Using 639 X-Ray Structures. J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 19
    • 0027321503 scopus 로고
    • Genetic algorithm in chemistry
    • Hibbert, B. Genetic Algorithm in Chemistry. Chemom. Intell. Lab. Syst. 1993, 19, 277-293.
    • (1993) Chemom. Intell. Lab. Syst. , vol.19 , pp. 277-293
    • Hibbert, B.1
  • 20
    • 0032966444 scopus 로고    scopus 로고
    • Optimisation of structure representation for QSAR studies
    • Zupan, J.; Novič, M. Optimisation of structure representation for QSAR studies. Anal. Chim. Acta 1999, 388, 243-250.
    • (1999) Anal. Chim. Acta , vol.388 , pp. 243-250
    • Zupan, J.1    Novič, M.2
  • 21
    • 0842341771 scopus 로고
    • The development and use of quantum-mechanical molecular-models. 76. Am1 - A new general-purpose quantum-mechanical molecular-model
    • Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. The Development and Use of Quantum-Mechanical Molecular-Models. 76. Am1 - A New General-Purpose Quantum-Mechanical Molecular-Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
    • Dewar, M.J.S.1    Zoebisch, E.G.2    Healy, E.F.3    Stewart, J.J.P.4
  • 23
    • 0001325055 scopus 로고
    • Statistical calibration - A review
    • Osborne, C. Statistical Calibration - A Review. Int. Stat. Rev. 1991, 59, 309-336.
    • (1991) Int. Stat. Rev. , vol.59 , pp. 309-336
    • Osborne, C.1
  • 24
    • 0343017182 scopus 로고
    • Investigation of infrared spectra-structure correlation using kohonen and counter-propagation neural network
    • Novič, M.; Zupan, J. Investigation of Infrared Spectra-Structure Correlation Using Kohonen and Counter-Propagation Neural Network. J. Chem. Inf. Comput. Sci. 1995, 35, 454-466.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 454-466
    • Novič, M.1    Zupan, J.2
  • 25
    • 1842690069 scopus 로고    scopus 로고
    • Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modelling method
    • Roncaglioni, A.; Novič, M.; Vračko, M.; Benfenati, E. Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modelling method. J. Chem. Inf. Comput. Sci. 2004, 44, 300-309.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 300-309
    • Roncaglioni, A.1    Novič, M.2    Vračko, M.3    Benfenati, E.4
  • 26
    • 0032517815 scopus 로고    scopus 로고
    • Validation and verification of regression of small data sets
    • Martens, H. A.; Dardenne, P. Validation and verification of regression of small data sets. Chemom. Intell. Lab. Syst. 1998, 44, 99-121.
    • (1998) Chemom. Intell. Lab. Syst. , vol.44 , pp. 99-121
    • Martens, H.A.1    Dardenne, P.2
  • 27
    • 0036136840 scopus 로고    scopus 로고
    • Enhancement of binary QSAR analysis by a GA-based variable selection method
    • Gao, H.; Lajiness, M. S.; Van Drie, J. Enhancement of binary QSAR analysis by a GA-based variable selection method. J. Mol. Graph. Model. 2002, 20, 259-268.
    • (2002) J. Mol. Graph. Model. , vol.20 , pp. 259-268
    • Gao, H.1    Lajiness, M.S.2    Van Drie, J.3
  • 29
    • 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.; Ruuskanen, J.; Tuppurainen, K. 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.1    Ruuskanen, J.2    Tuppurainen, K.3
  • 30
    • 18244371721 scopus 로고    scopus 로고
    • The impact of variable selection on the modelling of oestrogenicity
    • Ghafourian, T.; Cronin, M. T. D. The impact of variable selection on the modelling of oestrogenicity. SAR QSAR Environ. Res. 2005, 16, 171-190.
    • (2005) SAR QSAR Environ. Res. , vol.16 , pp. 171-190
    • Ghafourian, T.1    Cronin, M.T.D.2
  • 31
    • 0037400791 scopus 로고    scopus 로고
    • Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system
    • Klopman, G.; Chakravarti, K. S. Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system. Chemosphere 2003, 57, 445-459.
    • (2003) Chemosphere , vol.57 , pp. 445-459
    • Klopman, G.1    Chakravarti, K.S.2
  • 32
    • 1842639121 scopus 로고    scopus 로고
    • A comparative QSAR study using CoMFA, HQSAR, and FRED/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds
    • Waller, C. L. A comparative QSAR study using CoMFA, HQSAR, and FRED/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds. J. Chem. Inf. Comput. Sci. 2004, 44, 758-765.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 758-765
    • Waller, C.L.1
  • 33
    • 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
  • 34
    • 23144463498 scopus 로고    scopus 로고
    • QSAR study of estrogens with the help of PM3-based descriptors
    • Pasha, F. A.; Srivastava, H. K.; Singh, P. P. QSAR study of estrogens with the help of PM3-based descriptors. Int. J. Quantum Chem. 2005, 104, 87-100.
    • (2005) Int. J. Quantum Chem. , vol.104 , pp. 87-100
    • Pasha, F.A.1    Srivastava, H.K.2    Singh, P.P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.