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Volumn 54, Issue 4, 2014, Pages 1254-1267

Endocrine disruptome - An open source prediction tool for assessing endocrine disruption potential through nuclear receptor binding

Author keywords

[No Author keywords available]

Indexed keywords

CYTOLOGY; ENDOCRINE DISRUPTERS; STEROID HORMONES; WEB SERVICES;

EID: 84899887586     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400649p     Document Type: Article
Times cited : (111)

References (56)
  • 1
    • 84899868704 scopus 로고    scopus 로고
    • The Principles of Humane Experimental Technique. (accessed Feb 12).
    • Burch, R. L. and Russell, W. M. S. The Principles of Humane Experimental Technique. http://altweb.jhsph.edu/pubs/books/humane-exp/het-toc (accessed Feb 12, 2014).
    • (2014)
    • Burch, R.L.1    Russell, W.M.S.2
  • 2
    • 84899817260 scopus 로고    scopus 로고
    • REACH-Registration, Evaluation, Authorisation and Restriction of Chemicals. (accessed June 13).
    • REACH-Registration, Evaluation, Authorisation and Restriction of Chemicals. http://ec.europa.eu/enterprise/sectors/chemicals/reach/index-en.htm (accessed June 13, 2013).
    • (2013)
  • 4
    • 84856459281 scopus 로고    scopus 로고
    • In silico toxicology-Non-testing methods
    • 33
    • Raunio, H. In silico toxicology-Non-testing methods Front. Pharmacol. 2011, 2 33
    • (2011) Front. Pharmacol. , vol.2
    • Raunio, H.1
  • 5
    • 77949904078 scopus 로고    scopus 로고
    • In silico toxicology in drug discovery-Concepts based on three-dimensional models
    • Vedani, A.; Smiesko, M. In silico toxicology in drug discovery-Concepts based on three-dimensional models ATLA, Altern. Lab. Anim. 2009, 37, 477-96
    • (2009) ATLA, Altern. Lab. Anim. , vol.37 , pp. 477-496
    • Vedani, A.1    Smiesko, M.2
  • 7
    • 85099494269 scopus 로고    scopus 로고
    • st Century. (accessed Feb 4).
    • st Century. http://www.epa.gov/endo/pubs/edsp21-work-plan-summary%20-overview-final.pdf (accessed Feb 4, 2014).
    • (2014)
  • 10
    • 84860999989 scopus 로고    scopus 로고
    • VirtualToxLab-A platform for estimating the toxic potential of drugs, chemicals and natural products
    • Vedani, A.; Dobler, M.; Smiesko, M. VirtualToxLab-A platform for estimating the toxic potential of drugs, chemicals and natural products Toxicol. Appl. Pharmacol. 2012, 261, 142-53
    • (2012) Toxicol. Appl. Pharmacol. , vol.261 , pp. 142-153
    • Vedani, A.1    Dobler, M.2    Smiesko, M.3
  • 11
    • 5444269348 scopus 로고    scopus 로고
    • In silico tools to aid risk assessment of endocrine disrupting chemicals
    • Jacobs, M. N. In silico tools to aid risk assessment of endocrine disrupting chemicals Toxicology 2004, 205, 43-53
    • (2004) Toxicology , vol.205 , pp. 43-53
    • Jacobs, M.N.1
  • 12
    • 33646812194 scopus 로고    scopus 로고
    • Environmental obesogens: Organotins and endocrine disruption via nuclear receptor signaling
    • Grün, F.; Blumberg, B. Environmental obesogens: Organotins and endocrine disruption via nuclear receptor signaling Endocrinology 2006, 147, s50-5
    • (2006) Endocrinology , vol.147 , pp. 50-55
    • Grün, F.1    Blumberg, B.2
  • 14
    • 84864264343 scopus 로고    scopus 로고
    • Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better benchmarking
    • Mysinger, M. M.; Carchia, M.; Irwin, J. J.; Shoichet, B. K. Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better benchmarking J. Med. Chem. 2012, 55, 6582-94
    • (2012) J. Med. Chem. , vol.55 , pp. 6582-6594
    • Mysinger, M.M.1    Carchia, M.2    Irwin, J.J.3    Shoichet, B.K.4
  • 16
    • 84899846810 scopus 로고    scopus 로고
    • The Open Babel Package, version 2.3.2. (accessed April 2).
    • The Open Babel Package, version 2.3.2. http://openbabel.org (accessed April 2, 2013).
    • (2013)
  • 18
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks J. Med. Chem. 1996, 39, 2887-93
    • (1996) J. Med. Chem. , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 19
    • 84899888055 scopus 로고    scopus 로고
    • RDKit: Open-source cheminformatics. (accessed April 10).
    • RDKit: Open-source cheminformatics. http://www.rdkit.org (accessed April 10, 2013).
    • (2013)
  • 21
    • 0033397980 scopus 로고    scopus 로고
    • Python: A programming language for software integration and development
    • Sanner, M. F. Python: A programming language for software integration and development J. Mol. Graphics Modell. 1999, 17, 57-61
    • (1999) J. Mol. Graphics Modell. , vol.17 , pp. 57-61
    • Sanner, M.F.1
  • 22
    • 76149120388 scopus 로고    scopus 로고
    • AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
    • Trott, O.; Olson, A. J. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading J. Comput. Chem. 2010, 31, 455-61
    • (2010) J. Comput. Chem. , vol.31 , pp. 455-461
    • Trott, O.1    Olson, A.J.2
  • 23
    • 65449150253 scopus 로고    scopus 로고
    • An effective docking strategy for virtual screening based on multi-objective optimization algorithm
    • 58
    • Li, H.; Zhang, H.; Zheng, M.; Luo, J.; Kang, L.; Liu, X.; Wang, X.; Jiang, H. An effective docking strategy for virtual screening based on multi-objective optimization algorithm BMC Bioinf. 2009, 10 58
    • (2009) BMC Bioinf. , vol.10
    • Li, H.1    Zhang, H.2    Zheng, M.3    Luo, J.4    Kang, L.5    Liu, X.6    Wang, X.7    Jiang, H.8
  • 24
    • 17144385534 scopus 로고    scopus 로고
    • Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
    • Triballeau, N.; Acher, F.; Brabet, I.; Pin, J. P.; Bertrand, H. O. Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4 J. Med. Chem. 2005, 48, 2534-47
    • (2005) J. Med. Chem. , vol.48 , pp. 2534-2547
    • Triballeau, N.1    Acher, F.2    Brabet, I.3    Pin, J.P.4    Bertrand, H.O.5
  • 25
    • 84899866749 scopus 로고    scopus 로고
    • Django: The Web framework for perfectionists with deadlines. (accessed Jan 10).
    • Django: The Web framework for perfectionists with deadlines. https://www.djangoproject.com/ (accessed Jan 10, 2013).
    • (2013)
  • 26
    • 41249091782 scopus 로고    scopus 로고
    • Pybel: A Python wrapper for the OpenBabel cheminformatics toolkit
    • 5
    • O'Boyle, N. M.; Morley, C.; Hutchison, G. R. Pybel: A Python wrapper for the OpenBabel cheminformatics toolkit Chem. Cent. J. 2008, 2 5
    • (2008) Chem. Cent. J. , vol.2
    • O'Boyle, N.M.1    Morley, C.2    Hutchison, G.R.3
  • 27
    • 77950571108 scopus 로고    scopus 로고
    • New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
    • Baell, J. B.; Holloway, G. A. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays J. Med. Chem. 2010, 53, 2719-40
    • (2010) J. Med. Chem. , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 28
    • 84899865112 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems: Santa Fe, NM; (accessed Feb 12).
    • SMARTS Theory Manual; Daylight Chemical Information Systems: Santa Fe, NM; http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html (accessed Feb 12, 2014).
    • (2014) SMARTS Theory Manual
  • 29
    • 80054053488 scopus 로고    scopus 로고
    • KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
    • Saubern, S.; Guha, R.; Baell, J. B. KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries Mol. Inf. 2011, 30, 847-50
    • (2011) Mol. Inf. , vol.30 , pp. 847-850
    • Saubern, S.1    Guha, R.2    Baell, J.B.3
  • 30
    • 84899839138 scopus 로고    scopus 로고
    • Celery: Distributed Task Queue. (accessed June 20).
    • Celery: Distributed Task Queue. http://www.celeryproject.org/ (accessed June 20, 2013).
    • (2013)
  • 31
    • 84899811952 scopus 로고    scopus 로고
    • ChemDoodle Web Components. (accessed June 24).
    • ChemDoodle Web Components. http://web.chemdoodle.com/ (accessed June 24, 2013).
    • (2013)
  • 32
    • 84899848201 scopus 로고    scopus 로고
    • Flot: Attractive JavaScript plotting for jQuery. (accessed May 21).
    • Flot: Attractive JavaScript plotting for jQuery. http://www.flotcharts. org/ (accessed May 21, 2013).
    • (2013)
  • 33
    • 84899807375 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems: Santa Fe, NM; (accessed Feb 12).
    • SMILES Theory Manual; Daylight Chemical Information Systems: Santa Fe, NM; http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html (accessed Feb 12, 2014).
    • (2014) SMILES Theory Manual
  • 34
    • 0023890867 scopus 로고
    • Measuring the accuracy of diagnostic systems
    • Swets, J. A. Measuring the accuracy of diagnostic systems Science 1988, 240, 1285-93
    • (1988) Science , vol.240 , pp. 1285-1293
    • Swets, J.A.1
  • 35
    • 33745199815 scopus 로고    scopus 로고
    • Virtual ligand screening: Strategies, perspectives and limitations
    • Klebe, G. Virtual ligand screening: Strategies, perspectives and limitations Drug Discovery Today 2006, 11, 580-94
    • (2006) Drug Discovery Today , vol.11 , pp. 580-594
    • Klebe, G.1
  • 38
    • 84970846412 scopus 로고
    • Diagnostic tests 2: Predictive values
    • Altman, D. G.; Bland, J. M. Diagnostic tests 2: Predictive values BMJ 1994, 309, 102
    • (1994) BMJ , vol.309 , pp. 102
    • Altman, D.G.1    Bland, J.M.2
  • 40
    • 84870026354 scopus 로고    scopus 로고
    • Rules for identifying potentially reactive or promiscuous compounds
    • Bruns, R. F.; Watson, I. A. Rules for identifying potentially reactive or promiscuous compounds J. Med. Chem. 2012, 55, 9763-72
    • (2012) J. Med. Chem. , vol.55 , pp. 9763-9772
    • Bruns, R.F.1    Watson, I.A.2
  • 41
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 2001, 46, 3-26
    • (2001) Adv. Drug Delivery Rev. , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 42
    • 79960980803 scopus 로고    scopus 로고
    • Bisphenol A: An endocrine disruptor with widespread exposure and multiple effects
    • Rubin, B. S. Bisphenol A: An endocrine disruptor with widespread exposure and multiple effects J. Steroid Biochem. 2011, 127, 27-34
    • (2011) J. Steroid Biochem. , vol.127 , pp. 27-34
    • Rubin, B.S.1
  • 43
    • 46049087325 scopus 로고    scopus 로고
    • Disruption of glucocorticoid and mineralocorticoid receptor-mediated responses by environmental chemicals
    • Odermatt, A.; Gumy, C. Disruption of glucocorticoid and mineralocorticoid receptor-mediated responses by environmental chemicals Chimia 2008, 62, 335-9
    • (2008) Chimia , vol.62 , pp. 335-339
    • Odermatt, A.1    Gumy, C.2
  • 44
    • 78649680619 scopus 로고    scopus 로고
    • Bisphenol-A can bind to human glucocorticoid receptor as an agonist: An in silico study
    • Prasanth, G. K.; Divya, L. M.; Sadasivan, C. Bisphenol-A can bind to human glucocorticoid receptor as an agonist: An in silico study J. Appl. Toxicol. 2010, 30, 769-74
    • (2010) J. Appl. Toxicol. , vol.30 , pp. 769-774
    • Prasanth, G.K.1    Divya, L.M.2    Sadasivan, C.3
  • 45
    • 77954104861 scopus 로고    scopus 로고
    • Environmental endocrine disruptors promote adipogenesis in the 3T3-L1 cell line through glucocorticoid receptor activation
    • Sargis, R. M.; Johnson, D. N.; Choudhury, R. A.; Brady, M. J. Environmental endocrine disruptors promote adipogenesis in the 3T3-L1 cell line through glucocorticoid receptor activation Obesity 2010, 18, 1283-8
    • (2010) Obesity , vol.18 , pp. 1283-1288
    • Sargis, R.M.1    Johnson, D.N.2    Choudhury, R.A.3    Brady, M.J.4
  • 46
    • 60549106214 scopus 로고    scopus 로고
    • Bisphenol-A and the great divide: A review of controversies in the field of endocrine disruption
    • Vandenberg, L. N.; Maffini, M. V.; Sonnenschein, C.; Rubin, B. S.; Soto, A. M. Bisphenol-A and the great divide: A review of controversies in the field of endocrine disruption Endocr. Rev. 2009, 30, 75-95
    • (2009) Endocr. Rev. , vol.30 , pp. 75-95
    • Vandenberg, L.N.1    Maffini, M.V.2    Sonnenschein, C.3    Rubin, B.S.4    Soto, A.M.5
  • 47
    • 84873206780 scopus 로고    scopus 로고
    • Molecular mechanism(s) of endocrine-disrupting chemicals and their potent oestrogenicity in diverse cells and tissues that express oestrogen receptors
    • Lee, H. R.; Jeung, E. B.; Cho, M. H.; Kim, T. H.; Leung, P. C.; Choi, K. C. Molecular mechanism(s) of endocrine-disrupting chemicals and their potent oestrogenicity in diverse cells and tissues that express oestrogen receptors J. Cell. Mol. Med. 2013, 17, 1-11
    • (2013) J. Cell. Mol. Med. , vol.17 , pp. 1-11
    • Lee, H.R.1    Jeung, E.B.2    Cho, M.H.3    Kim, T.H.4    Leung, P.C.5    Choi, K.C.6
  • 49
    • 0347723925 scopus 로고    scopus 로고
    • Effects of in utero exposure to bisphenol A on expression of RARα and RXRα mRNAs in murine embryos
    • Nishizawa, H.; Manabe, N.; Morita, M.; Sugimoto, M.; Imanishi, S.; Miyamoto, H. Effects of in utero exposure to bisphenol A on expression of RARα and RXRα mRNAs in murine embryos J. Reprod. Dev. 2003, 49, 539-45
    • (2003) J. Reprod. Dev. , vol.49 , pp. 539-545
    • Nishizawa, H.1    Manabe, N.2    Morita, M.3    Sugimoto, M.4    Imanishi, S.5    Miyamoto, H.6
  • 50
    • 0017577836 scopus 로고
    • Synergistic uterotrophic effect of gibberellic acid and estradiol in the immature mouse
    • Gawienowski, A. M.; Stadnicki, S. S.; Stacewicz-Sapuntzakis, M. Synergistic uterotrophic effect of gibberellic acid and estradiol in the immature mouse Life Sci. 1977, 20, 785-8
    • (1977) Life Sci. , vol.20 , pp. 785-788
    • Gawienowski, A.M.1    Stadnicki, S.S.2    Stacewicz-Sapuntzakis, M.3
  • 51
    • 0017691608 scopus 로고
    • Androgenic properties of gibberellic acid in the chick comb bioassay
    • Gawienowski, A. M.; Stadnicki, S. S.; Stacewicz-Sapuntzakis, M. Androgenic properties of gibberellic acid in the chick comb bioassay Experientia 1977, 33, 1544-5
    • (1977) Experientia , vol.33 , pp. 1544-1545
    • Gawienowski, A.M.1    Stadnicki, S.S.2    Stacewicz-Sapuntzakis, M.3
  • 53
    • 34249791786 scopus 로고    scopus 로고
    • Antiandrogenic properties of parabens and other phenolic containing small molecules in personal care products
    • Chen, J.; Ahn, K. C.; Gee, N. A.; Gee, S. J.; Hammock, B. D.; Lasley, B. L. Antiandrogenic properties of parabens and other phenolic containing small molecules in personal care products Toxicol. Appl. Pharmacol. 2007, 221, 278-84
    • (2007) Toxicol. Appl. Pharmacol. , vol.221 , pp. 278-284
    • Chen, J.1    Ahn, K.C.2    Gee, N.A.3    Gee, S.J.4    Hammock, B.D.5    Lasley, B.L.6
  • 54
    • 38349077497 scopus 로고    scopus 로고
    • Oestrogenic and androgenic activity of triclosan in breast cancer cells
    • Gee, R. H.; Charles, A.; Taylor, N.; Darbre, P. D. Oestrogenic and androgenic activity of triclosan in breast cancer cells J. Appl. Toxicol. 2008, 28, 78-91
    • (2008) J. Appl. Toxicol. , vol.28 , pp. 78-91
    • Gee, R.H.1    Charles, A.2    Taylor, N.3    Darbre, P.D.4
  • 55
    • 78149281765 scopus 로고    scopus 로고
    • Some flame retardants and the antimicrobials triclosan and triclocarban enhance the androgenic activity in vitro
    • Christen, V.; Crettaz, P.; Oberli-Schrammli, A.; Fent, K. Some flame retardants and the antimicrobials triclosan and triclocarban enhance the androgenic activity in vitro Chemosphere 2010, 81, 1245-52
    • (2010) Chemosphere , vol.81 , pp. 1245-1252
    • Christen, V.1    Crettaz, P.2    Oberli-Schrammli, A.3    Fent, K.4
  • 56
    • 84899791509 scopus 로고    scopus 로고
    • PUBCHEM-BIOASSAY: qHTS assay for small molecule antagonists of retinoid X receptor alpha signaling. (accessed Jan 29).
    • PUBCHEM-BIOASSAY: qHTS assay for small molecule antagonists of retinoid X receptor alpha signaling. https://www.ebi.ac.uk/chembl/assay/inspect/ ChEMBL1794471 (accessed Jan 29, 2014).
    • (2014)


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