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Volumn 50, Issue 5, 2010, Pages 861-874

Classification and virtual screening of androgen receptor antagonists

Author keywords

[No Author keywords available]

Indexed keywords

BINDERS; BINDING SITES; COMPUTATIONAL CHEMISTRY; ENDOCRINE DISRUPTERS; INDICATORS (CHEMICAL); LARGE DATASET; MOLECULAR GRAPHICS;

EID: 77952756796     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100078u     Document Type: Article
Times cited : (41)

References (57)
  • 1
    • 0028832564 scopus 로고
    • Environmental estrogens: Health implications for humans and wildlife
    • Colborn, T. Environmental estrogens: health implications for humans and wildlife Environ. Health Perspect. 1995, 103, 135-136
    • (1995) Environ. Health Perspect. , vol.103 , pp. 135-136
    • Colborn, T.1
  • 2
    • 33748763282 scopus 로고    scopus 로고
    • Structural basis for androgen receptor agonists and antagonists: Interaction of SPEED 98-listed chemicals and related compounds with the androgen receptor based on an in vitro reporter gene assay and 3D-QSAR
    • Tamura, H.; Ishimoto, Y.; Fujikawa, T.; Aoyama, H.; Yoshikawa, H.; Akamatsu, M. Structural basis for androgen receptor agonists and antagonists: Interaction of SPEED 98-listed chemicals and related compounds with the androgen receptor based on an in vitro reporter gene assay and 3D-QSAR Bioorg. Med. Chem. 2006, 14, 7160-7174
    • (2006) Bioorg. Med. Chem. , vol.14 , pp. 7160-7174
    • Tamura, H.1    Ishimoto, Y.2    Fujikawa, T.3    Aoyama, H.4    Yoshikawa, H.5    Akamatsu, M.6
  • 4
    • 77952760338 scopus 로고    scopus 로고
    • Drug-Receptor Interactions, MERCK company;. Accessed September 7
    • Drug-Receptor Interactions, MERCK company; http://www.merck.com/mmpe/ sec20/ch304/ch304b.html. Accessed September 7, 2009.
    • (2009)
  • 5
    • 0028283503 scopus 로고
    • Molecular mechanisms of action of steroid/thyroid receptor superfamily members
    • Tsai, M.; O'Malley, B. W. Molecular Mechanisms of Action of Steroid/Thyroid Receptor Superfamily Members Annu. Rev. Biochem. 1994, 63, 451-486
    • (1994) Annu. Rev. Biochem. , vol.63 , pp. 451-486
    • Tsai, M.1    O'malley, B.W.2
  • 7
    • 20444470999 scopus 로고    scopus 로고
    • Screening for androgen receptor activities in 253 industrial chemicals by in vitro reporter gene assays using AR-EcoScreenTM cells
    • Araki, N.; Ohno, K.; Nakai, M.; Takeyoshi, M.; Iida, M. Screening for androgen receptor activities in 253 industrial chemicals by in vitro reporter gene assays using AR-EcoScreenTM cells Toxicol. in Vitro 2005, 19, 831-842
    • (2005) Toxicol. in Vitro , vol.19 , pp. 831-842
    • Araki, N.1    Ohno, K.2    Nakai, M.3    Takeyoshi, M.4    Iida, M.5
  • 8
    • 33845277149 scopus 로고    scopus 로고
    • QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles
    • Liu, H. X.; Papa, E.; Gramatica, P. QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles Chem. Res. Toxicol. 2006, 19, 1540-1548
    • (2006) Chem. Res. Toxicol. , vol.19 , pp. 1540-1548
    • Liu, H.X.1    Papa, E.2    Gramatica, P.3
  • 9
    • 34250824089 scopus 로고    scopus 로고
    • In silico screening of estrogen-like chemicals based on different nonlinear classification models
    • Liu, H. X.; Papa, E.; Walker, J. D.; Gramatica, P. In silico screening of estrogen-like chemicals based on different nonlinear classification models J. Mol. Graphics Modell. 2007, 26, 135-144
    • (2007) J. Mol. Graphics Modell. , vol.26 , pp. 135-144
    • Liu, H.X.1    Papa, E.2    Walker, J.D.3    Gramatica, P.4
  • 10
    • 57349166641 scopus 로고    scopus 로고
    • Binary classification models for endocrine disrupter effects mediated through the estrogen receptor
    • Roncaglioni, A.; Piclin, N.; Pintore, M.; Benfenati, E. Binary classification models for endocrine disrupter effects mediated through the estrogen receptor SAR QSAR Environ. Res. 2008, 19, 697-733
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 697-733
    • Roncaglioni, A.1    Piclin, N.2    Pintore, M.3    Benfenati, E.4
  • 11
    • 66849131413 scopus 로고    scopus 로고
    • The applications of machine learning algorithms in the modeling of estrogen-like chemicals
    • Liu, H. X.; Yao, X. J.; Gramatica, P. The Applications of Machine Learning Algorithms in the Modeling of Estrogen-Like Chemicals Comb. Chem. High Throughput Screening 2009, 12, 490-496
    • (2009) Comb. Chem. High Throughput Screening , vol.12 , pp. 490-496
    • Liu, H.X.1    Yao, X.J.2    Gramatica, P.3
  • 12
    • 78650171680 scopus 로고    scopus 로고
    • The importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders
    • press, DOI: 10.1007/s11030-009-9220-2
    • Li, J. Z.; Gramatica, P. The importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders. Mol. Diversity 2009. In press, DOI: 10.1007/s11030-009-9220-2.
    • (2009) Mol. Diversity
    • Li, J.Z.1    Gramatica, P.2
  • 13
    • 43149089371 scopus 로고    scopus 로고
    • Screening of 397 chemicals and development of a quantitative structure-activity relationship model for androgen receptor antagonism
    • Vinggaard, A. M.; Niemelä, J.; Wedebye, E. B.; Jensen, G. E. Screening of 397 Chemicals and Development of a Quantitative Structure-Activity Relationship Model for Androgen Receptor Antagonism Chem. Res. Toxicol. 2008, 21, 813-823
    • (2008) Chem. Res. Toxicol. , vol.21 , pp. 813-823
    • Vinggaard, A.M.1    Niemelä, J.2    Wedebye, E.B.3    Jensen, G.E.4
  • 15
    • 77952783553 scopus 로고    scopus 로고
    • European Chemicals Agency: Helsinki, Finland;. Accessed June 10
    • REACH; European Chemicals Agency: Helsinki, Finland; http://europa.eu. int/comm/environment/chemicals/reach.htm. Accessed June 10, 2009.
    • (2009) REACH
  • 17
    • 13844256970 scopus 로고    scopus 로고
    • Evaluation of a rapid in vitro androgen receptor transcriptional activation assay using AR-EcoScreen(TM) cells
    • Araki, N.; Ohno, K.; Takeyoshi, M.; Iida, M. Evaluation of a rapid in vitro androgen receptor transcriptional activation assay using AR-EcoScreen(TM) cells Toxicol. in Vitro 2005, 19, 335-352
    • (2005) Toxicol. in Vitro , vol.19 , pp. 335-352
    • Araki, N.1    Ohno, K.2    Takeyoshi, M.3    Iida, M.4
  • 18
    • 10044236969 scopus 로고    scopus 로고
    • Screening for estrogen and androgen receptor activities in 200 pesticides by in vitro reporter gene assays using chinese hamster ovary cells
    • Kojima, H.; Katsura, E.; Takeuchi, S.; Niiyama, K.; Kobayashi, K. Screening for Estrogen and Androgen Receptor Activities in 200 Pesticides by In Vitro Reporter Gene Assays Using Chinese Hamster Ovary Cells Environ. Health Perspect. 2004, 112, 524-531
    • (2004) Environ. Health Perspect. , vol.112 , pp. 524-531
    • Kojima, H.1    Katsura, E.2    Takeuchi, S.3    Niiyama, K.4    Kobayashi, K.5
  • 19
    • 14544270327 scopus 로고    scopus 로고
    • Examination of the in vitro (anti)estrogenic, (anti)androgenic and (anti)dioxin-like activities of tetralin, Indane and isochroman derivatives using receptor-specific bioassays
    • Schreurs, R. H. M. M.; Sonneveld, E.; van der Saag, P. T.; van der Burg, B.; Seinen, W. Examination of the in vitro (anti)estrogenic, (anti)androgenic and (anti)dioxin-like activities of tetralin, Indane and isochroman derivatives using receptor-specific bioassays Toxicol. Lett. 2005, 156, 261-275
    • (2005) Toxicol. Lett. , vol.156 , pp. 261-275
    • Schreurs, R.H.M.M.1    Sonneveld, E.2    Van Der Saag, P.T.3    Van Der Burg, B.4    Seinen, W.5
  • 20
    • 0344507322 scopus 로고    scopus 로고
    • Rapid and sensitive reporter gene assays for detection of antiandrogenic and estrogenic effects of environmental chemicals
    • Vinggaard, A. M.; Bonefeld Joergensen, E. C.; Larsen, J. C. Rapid and Sensitive Reporter Gene Assays for Detection of Antiandrogenic and Estrogenic Effects of Environmental Chemicals Toxicol. Appl. Pharmacol. 1999, 155, 150-160
    • (1999) Toxicol. Appl. Pharmacol. , vol.155 , pp. 150-160
    • Vinggaard, A.M.1    Bonefeld Joergensen, E.C.2    Larsen, J.C.3
  • 21
    • 2442601539 scopus 로고    scopus 로고
    • Interlaboratory comparison of four in vitro assays for assessing androgenic and antiandrogenic activity of environmental chemicals
    • Körner, W.; Vinggaard, A. M.; Térouanne, B.; Ma, R. S.; Wieloch, C.; Schlumpf, M.; Sultan, C.; Soto, A. M. Interlaboratory Comparison of Four in Vitro Assays for Assessing Androgenic and Antiandrogenic Activity of Environmental Chemicals Environ. Health Perspect. 2004, 112, 695-702
    • (2004) Environ. Health Perspect. , vol.112 , pp. 695-702
    • Körner, W.1    Vinggaard, A.M.2    Térouanne, B.3    Ma, R.S.4    Wieloch, C.5    Schlumpf, M.6    Sultan, C.7    Soto, A.M.8
  • 22
    • 0026778110 scopus 로고
    • MULTICASE 1. A hierarchical computer automated structure evaluation program
    • Klopman, G. MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program Quant. Struct.-Act. Relat. 1992, 11, 176-184
    • (1992) Quant. Struct.-Act. Relat. , vol.11 , pp. 176-184
    • Klopman, G.1
  • 23
    • 69549090097 scopus 로고    scopus 로고
    • A model-based ensembling approach for developing QSARs
    • Zhang, Q. Y.; Hughes-Oliver, J. M.; Ng, R. T. A Model-Based Ensembling Approach for Developing QSARs J. Chem. Inf. Model. 2009, 49, 1857-1865
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1857-1865
    • Zhang, Q.Y.1    Hughes-Oliver, J.M.2    Ng, R.T.3
  • 28
    • 77952755701 scopus 로고    scopus 로고
    • 6th meeting of the task force on endocrine disrupters testing and assessment (EDTA), Tokyo, Japan June 24-25,;. Accessed September 10, 2008
    • METI, ministry of economy trade and industry, Japan. Current status of testing methods development for endocrine disrupters. 6th meeting of the task force on endocrine disrupters testing and assessment (EDTA), Tokyo, Japan June 24-25, 2002; http://www.meti.go.jp/interface/honsho/Search/English/search-query= gEndocappendix1e&whence=0&max=20&result=normal&sort= score&idxname=meti. Accessed September 10, 2008.
    • (2002) METI, Ministry of Economy Trade and Industry, Japan. Current Status of Testing Methods Development for Endocrine Disrupters
  • 29
    • 77952784462 scopus 로고    scopus 로고
    • Food and Drug Administration (FDA): Silver Spring, MD;. Accessed March
    • FDA EDKB database; Food and Drug Administration (FDA): Silver Spring, MD; http://edkb.fda.gov/databasedoor.html. Accessed March, 2009.
    • (2009) FDA EDKB Database
  • 30
    • 77952754427 scopus 로고    scopus 로고
    • Chemical Abstracts Service (CAS): Columbus, OH;. Accessed October 17
    • PubChem database; Chemical Abstracts Service (CAS): Columbus, OH; http://www.ncbi.nlm.nih.gov/pccompound. Accessed October 17, 2009.
    • (2009) PubChem Database
  • 31
    • 0030737774 scopus 로고    scopus 로고
    • Kohonen and counterpropagation artificial neural networks in analytical chemistry
    • Zupan, J.; Novic, M.; Ruisánchez, I. Kohonen and counterpropagation 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    Novic, M.2    Ruisánchez, I.3
  • 33
    • 17444403286 scopus 로고    scopus 로고
    • release 7.03 for Windows; Autodesk, Inc.: Sausalito, CA
    • HYPERCHEM, release 7.03 for Windows; Autodesk, Inc.: Sausalito, CA, 2002.
    • (2002) HYPERCHEM
  • 34
    • 0024715264 scopus 로고
    • Molecular identification number for substructure searches
    • Burden, F. R. Molecular identification number for substructure searches J. Chem. Inform. Comput. Sci. 1989, 29, 225-227
    • (1989) J. Chem. Inform. Comput. Sci. , vol.29 , pp. 225-227
    • Burden, F.R.1
  • 35
    • 0030761121 scopus 로고    scopus 로고
    • A chemically intuitive molecular index based on the eigenvalues of a modified adjacency matrix
    • Burden, F. R. A Chemically Intuitive Molecular Index Based on the Eigenvalues of a Modified Adjacency Matrix Quant. Struct.-Act. Relat. 1997, 16, 309-314
    • (1997) Quant. Struct.-Act. Relat. , vol.16 , pp. 309-314
    • Burden, F.R.1
  • 36
    • 0030934104 scopus 로고    scopus 로고
    • 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of WHIM descriptors
    • Todeschini, R.; Gramatica, P. 3D-modelling and prediction by WHIM descriptors. Part 5. Theory development and chemical meaning of the WHIM descriptors Quant. Struct.-Act. Relat. 1997, 16, 113-119 (Pubitemid 27182829)
    • (1997) Quantitative Structure-Activity Relationships , vol.16 , Issue.2 , pp. 113-119
    • Todeschini, R.1    Gramatica, P.2
  • 37
    • 0036589086 scopus 로고    scopus 로고
    • Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
    • DOI 10.1021/ci015504a
    • Consonni, V.; Todeschini, R.; Pavan, M. Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors J. Chem. Inform. Comput. Sci. 2002, 42, 682-692 (Pubitemid 35355277)
    • (2002) Journal of Chemical Information and Computer Sciences , vol.42 , Issue.3 , pp. 682-692
    • Consonni, V.1    Todeschini, R.2    Pavan, M.3
  • 40
    • 0036161259 scopus 로고    scopus 로고
    • Gene selection for cancer classification using support vector machines
    • Guyon, I.; Weston, J.; Barnhill, S.; Vapnik, V. Gene Selection for Cancer Classification using Support Vector Machines Mach. Learn. 2002, 46, 389-422
    • (2002) Mach. Learn. , vol.46 , pp. 389-422
    • Guyon, I.1    Weston, J.2    Barnhill, S.3    Vapnik, V.4
  • 42
    • 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. Inform. Comput. Sci. 2000, 40, 185-194
    • (2000) J. Chem. Inform. Comput. Sci. , vol.40 , pp. 185-194
    • Zheng, W.F.1    Tropsha, A.2
  • 45
    • 67849084657 scopus 로고    scopus 로고
    • Feature extraction and dimensionality reduction for mass spectrometry data
    • Liu, Y. Feature extraction and dimensionality reduction for mass spectrometry data Comput. Biol. Med. 2009, 39, 818-823
    • (2009) Comput. Biol. Med. , vol.39 , pp. 818-823
    • Liu, Y.1
  • 46
    • 0043132440 scopus 로고    scopus 로고
    • Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs
    • Eriksson, L.; Jaworska, J.; Worth, A. P.; Cronin, M. T. D.; McDowell, R. M.; Gramatica, P. Methods for Reliability and Uncertainty Assessment and for Applicability Evaluations of Classification- and Regression-Based QSARs Environ. Health Perspect. 2003, 111, 1361-1375
    • (2003) Environ. Health Perspect. , vol.111 , pp. 1361-1375
    • Eriksson, L.1    Jaworska, J.2    Worth, A.P.3    Cronin, M.T.D.4    McDowell, R.M.5    Gramatica, P.6
  • 47
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • Tropsha, A.; Gramatica, P.; Gombar, V. K. The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models QSAR Comb. Sci. 2003, 22, 69-77
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 48
    • 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
  • 49
    • 0003915346 scopus 로고
    • release 1.1 for Windows; Minitab: State College, PA
    • SCAN-Software for Chemometric Analysis, release 1.1 for Windows; Minitab: State College, PA, 1995.
    • (1995) SCAN - Software for Chemometric Analysis
  • 50
    • 0042355453 scopus 로고    scopus 로고
    • Rational selection of training and test sets for the development of validated QSAR models
    • Golbraikh, A.; Shen, M.; Xiao, Z.; Xiao, Y. D.; Lee, K. H.; Tropsha, A. Rational selection of training and test sets for the development of validated QSAR models J. Comput.-Aided Mol. Des. 2003, 17, 241-253
    • (2003) J. Comput.-Aided Mol. Des. , vol.17 , pp. 241-253
    • Golbraikh, A.1    Shen, M.2    Xiao, Z.3    Xiao, Y.D.4    Lee, K.H.5    Tropsha, A.6
  • 51
    • 5444232094 scopus 로고    scopus 로고
    • Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training-test sets and consensus modeling
    • Gramatica, P.; Pilutti, P.; Papa, E. Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling J. Chem. Inform. Comput. Sci. 2004, 44, 1794-1802
    • (2004) J. Chem. Inform. Comput. Sci. , vol.44 , pp. 1794-1802
    • Gramatica, P.1    Pilutti, P.2    Papa, E.3
  • 52
    • 36749045167 scopus 로고    scopus 로고
    • Exploring the impact of size of training sets for the development of predictive QSAR models
    • Roy, P. P.; Leonard, J. T.; Roy, K. Exploring the impact of size of training sets for the development of predictive QSAR models Chemom. Intell. Lab. Syst. 2008, 90, 31-42
    • (2008) Chemom. Intell. Lab. Syst. , vol.90 , pp. 31-42
    • Roy, P.P.1    Leonard, J.T.2    Roy, K.3
  • 53
    • 1542633999 scopus 로고    scopus 로고
    • Novel software tools for chemical diversity
    • Springer: Kluwer/ESCOM, Dordrecht, Netherlands
    • Pearlman, R.; Smith, K. Novel Software Tools for Chemical Diversity, 3D QSAR in Drug Design; Springer: Kluwer/ESCOM, Dordrecht, Netherlands, 1998; pp 339-353
    • (1998) 3D QSAR in Drug Design , pp. 339-353
    • Pearlman, R.1    Smith, K.2
  • 54
    • 33750370524 scopus 로고    scopus 로고
    • Introducing the consensus modeling concept in genetic algorithms: Application to interpretable discriminant analysis
    • Ganguly, M.; Brown, N.; Schuffenhauer, A.; Ertl, P.; Gillet, V. J.; Greenidge, P. A. Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis J. Chem. Inf. Model. 2006, 46, 2110-2124
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 2110-2124
    • Ganguly, M.1    Brown, N.2    Schuffenhauer, A.3    Ertl, P.4    Gillet, V.J.5    Greenidge, P.A.6
  • 55
    • 33344465112 scopus 로고    scopus 로고
    • The use of consensus scoring in ligand-based virtual screening
    • Baber, J. C.; Shirley, W. A.; Gao, Y.; Feher, M. The Use of Consensus Scoring in Ligand-Based Virtual Screening J. Chem. Inf. Model. 2005, 46, 277-288
    • (2005) J. Chem. Inf. Model. , vol.46 , pp. 277-288
    • Baber, J.C.1    Shirley, W.A.2    Gao, Y.3    Feher, M.4
  • 56
    • 0037498043 scopus 로고    scopus 로고
    • Development of quantitative structure-activity relationships and classification models for anticonvulsant activity of hydantoin analogues
    • Sutherland, J. J.; Weaver, D. F. Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues J. Chem. Inform. Comput. Sci. 2003, \28-1036
    • (2003) J. Chem. Inform. Comput. Sci. , vol.43 , pp. 1028-1036
    • Sutherland, J.J.1    Weaver, D.F.2
  • 57
    • 25444496757 scopus 로고    scopus 로고
    • Chemistry and structural biology of androgen receptor
    • Gao, W.; Bohl, C. E.; Dalton, J. T. Chemistry and Structural Biology of Androgen Receptor Chem. Rev. 2005, 105, 3352-3370
    • (2005) Chem. Rev. , vol.105 , pp. 3352-3370
    • Gao, W.1    Bohl, C.E.2    Dalton, J.T.3


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