SCOPUS 정보 검색 플랫폼

Volumn 58, Issue 2, 2000, Pages 253-269

A computationally based identification algorithm for estrogen receptor ligands: Part 1. Predicting hERα binding affini ty

(5) Bradbury, S a Kamenska, V b Schmieder, P a Ankley, G a Mekenyan, O b

a U S ENVIRONMENTAL PROTECTION AGENCY (United States)

b ASSEN ZLATAROV UNIVERSITY (Bulgaria)

Author keywords

Estrogen receptor ligands; Expert systems; Human estrogen relative binding affinity; Structure activity relationships

Indexed keywords

1,1,1 TRICHLORO 2 (2 CHLOROPHENYL) 2 (4 CHLOROPHENYL)ETHANE; 4 HYDROXYTAMOXIFEN; 4,4' ISOPROPYLIDENEDIPHENOL; CHLORDECONE; CHLORPHENOTANE; CLOMIFENE; CORTICOSTERONE; COUMESTROL; DIENESTROL; DIETHYLSTILBESTROL; ESTRADIOL; ESTROGEN RECEPTOR ALPHA; ESTRONE; ESTRONE SULFATE; GENISTEIN; HEXESTROL; LIGAND; METHOXYCHLOR; MOXESTROL; NAFOXIDINE; PROGESTERONE; TAMOXIFEN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; LIGAND BINDING; MATHEMATICAL COMPUTING; PREDICTION; RECEPTOR AFFINITY; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ANIMALS; BREAST NEOPLASMS; DECISION TREES; ESTROGEN RECEPTOR ALPHA; FEMALE; HUMANS; LIGANDS; MATHEMATICS; MICE; MODELS, BIOLOGICAL; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; RECEPTORS, ESTROGEN; TUMOR CELLS, CULTURED; UTERUS;

GOES;

EID: 0034525472 PISSN: 10966080 EISSN: None Source Type: Journal
DOI: 10.1093/toxsci/58.2.253 Document Type: Article

Times cited : (54)

References (33)

1
- 0002596262
- Current approaches to the use of structure activity relationships (SARs) in identifying the hazards of endocrine-disrupting chemicals to wildlife
- Proceedings of the EMWAT Workshop SETAC-Europe, April 1997, The Netherlands.
- (1997) , pp. 19-40
- Ankley, G.¹ Bradbury, S.P.² Hermens, J.³ Mekenyan, O.G.⁴ Tollefsen, K.-E.⁵

2
- 0031059270
- The estradiol pharmacophore: Ligand structure-estrogen receptor binding affinity relationships and a model for the receptor binding site
- (1997) Steroids , vol.62 , pp. 268-303
- Anstead, G.M.¹ Carlson, K.E.² Katzenellenbogen, J.A.³

3
- 0024424089
- 2-Arylindenes and 2-arilindenones: Molecular structures and considerations in the binding orientation of unsymmetrical non-steroidal ligands to the estrogen receptor
- (1989) J. Med. Chem. , vol.32 , pp. 2163-2171
- Anstead, G.M.¹ Wilson, S.R.² Katzenellenbogen, J.A.³

4
- 0031762676
- Rapid screening of environmental chemicals for estrogen receptor binding capacity
- (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

5
- 0028679436
- Predicting modes of toxic actions from chemical structure: An overview
- (1994) SAR QSAR Environ. Res , vol.2 , pp. 89-104
- Bradbury, S.P.¹

6
- 0029852782
- Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor-binding affinity: An assessment of conformational flexibility
- (1996) Environ. Chem. Toxicol. , vol.15 , pp. 1945-1954
- Bradbury, S.P.¹ Mekenyan, O.G.² Ankley, G.T.³

7
- 0031974310
- The role of ligand flexibility in predicting biological activity: Structure-activity relationships for aryl hydrocarbon, estrogen, and androgen receptor-binding affinity
- (1998) Environ. Toxicol. Chem. , vol.17 , pp. 15-25
- Bradbury, S.P.¹ Mekenyan, O.G.² Ankley, G.T.³

8
- 0006522097
- Chemistry in three dimensions
- In Chemical Structures (W. A. Warr, Ed.), Springer, Berlin.
- (1993) , vol.1 , pp. 1-8
- Eliel, E.L.¹

9
- 0027377110
- Three-dimensional model for the hormone binding domains of steroid receptors
- (1993) Proc. Natl. Acad. Sci. U.S.A. , vol.90 , pp. 9949-9953
- Goldstein, R.A.¹ Katzenellenbogen, J.A.² Luthey-Schulten, Z.A.³ Seielstad, D.A.⁴ Wolynes, P.G.⁵

10
- 0028400746
- 3DGEN: A system for an exhaustive 3D molecular design
- (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 234-243
- Ivanov, J.M.¹ Karabunarliev, S.H.² Mekenyan, O.G.³

11
- 0031753897
- A kinetic analysis of the conformational flexibility of steroids
- (1998) Quant. Struct.-Act. Relat. , vol.17 , pp. 437-449
- Ivanov, J.M.¹ Mekenyan, O.G.² Bradbury, S.P.³ Schüürmann, G.⁴

12
- 9544252937
- Research needs for the risk assessment of health and environmental effects of endocrine disruptors: A report of the U.S. EPA-sponsored workshop
- (1996) Environ. Health Perspect. , vol.104 , pp. 715-740
- Kavlock, R.J.¹ Daston, G.P.² DeRosa, C.³ Fenner-Crisp, P.⁴ Earl Gray, L.⁵ Kaattari, S.⁶ Lucier, G.⁷ Luster, M.⁸ Mac, M.J.⁹ Maczka, C.¹⁰ Miller, R.¹¹ Moore, J.¹² Rolland, R.¹³ Scott, G.¹⁴ Sheehan, D.M.¹⁵ Sinks, T.¹⁶ Tilson, H.A.¹⁷

13
- 0031039888
- Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptor α and β
- (1997) Endocrinology , vol.138 , pp. 853-870
- Kuiper, G.G.¹ Carlsson, B.² Grandien, K.³ Enmark, E.⁴ Haggblad, J.⁵ Nilsson, S.⁶ Gustafsson, J.-K.⁷

14
- 0028843084
- Molecular modeling of the human estrogen receptor ligand interactions based on site-directed mutagenesis and amino acid sequence homology
- (1995) J Steroid Biochem. Mol. Biol. , vol.52 , pp. 55-65
- Lewis, D.F.¹ Parker, M.G.² King, R.J.³

15
- 0034525806
- A computationally-based identification algorithm for estrogen receptor ligands: II. Evaluation of a hERα binding affinity model
- (2000) Toxicol. Sci. , vol.58 , pp. 270-281
- Mekenyan, O.G.¹ Bradbury, S.P.² Kamenska, V.B.³ Schmieder, P.K.⁴ Marafante, E.⁵ Ankley, G.T.⁶

16
- 0031458685
- A computationally based hazard identification algorithm that incorporates ligand flexibility: I. Identification of potential androgen receptor ligands
- (1997) Environ. Sci. Technol. , vol.31 , pp. 3702-3711
- Mekenyan, O.G.¹ Ivanov, J.M.² Karabunarliev, S.H.³ Bradbury, S.P.⁴ Ankley, G.T.⁵ Karcher, W.⁶

17
- 0027996888
- DYNAMIC QSAR: A new search for active conformations and significant stereoelectronic indices
- (1994) Quant. Struct. Act. Relat. , vol.13 , pp. 302-307
- Mekenyan, O.G.¹ Ivanov, J.M.² Veith, G.D.³ Bradbury, S.P.⁴

18
- 0000489034
- A new development of the OASIS computer system
- (1994) Comput. Chem. , vol.18 , pp. 173-187
- Mekenyan, O.G.¹ Karabunarliev, S.H.² Ivanov, J.M.³ Dimitrov, D.N.⁴

19
- 0033020746
- New developments in a hazard-identification algorithm for hormone receptor ligands
- (1999) Quant. Struct. Act. Relat. , vol.18 , pp. 139-153
- Mekenyan, O.G.¹ Nikolova, N.² Karabunarliev, S.H.³ Bradbury, S.P.⁴ Ankley, G.T.⁵ Hansen, B.⁶

20
- 0022648785
- Modeling the interaction of small molecules with biomacromolecules: I. Interaction of substituted pyridines with anti-3-azopyridine antibody
- (1986) Arzneimittelforschung , vol.36 , pp. 176-183
- Mekenyan, O.G.¹ Peitchev, D.² Bonchev, D.³ Trinajstic, N.⁴ Bangov, I.⁵

21
- 0029743630
- "Dynamic" QSAR for semicarbazide-induced mortality in frog embryos
- (1996) J. Appl. Toxicol. , vol.16 , pp. 355-363
- Mekenyan, O.G.¹ Schultz, T.W.² Veith, G.D.³ Kamenska, V.B.⁴

22
- 0030484812
- A QSAR evaluation of Ah-receptor binding of halogenated aromatic xenobiotics
- (1996) Environ. Health Perspect. , vol.104 , pp. 1302-1309
- Mekenyan, O.G.¹ Veith, G.D.² Call, D.J.³ Ankley, G.T.⁴

23
- 0034131159
- Estrogenicity of alkylphenolic compounds: A 3-D-structure activity evaluation of gene activation
- (2000) Environ. Toxicol. Chem. , vol.19 , pp. 1727-1740
- Schmieder, P.K.¹ Aptula, A.O.² Routledge, E.J.³ Sumpter, J.P.⁴ Mekenyan, O.G.⁵

24
- 0025609160
- Quantitative structure-property relationships for the polarization, solvatochromic parameters and lipophilicity
- (1990) Quant. Struct.-Act. Relat. , vol.59 , pp. 326-333
- Schüürmann, G.¹

25
- 0025390935
- MOPAC: A semiempirical molecular orbital program
- (1990) J. Comput.-Aided Mol. Des. , vol.4 , pp. 1-105
- Stewart, J.J.¹

26
- 0006607387
- MOPAC 93. Fujitso Limited, 9-3, Nakese 1-Chome, Mihama-Ku, Chiba-City, Chiba 2al, Japan, and Stewart Computational Chemistry, Colorado Springs, CO.
- (1993)
- Stewart, J.J.¹

27
- 0018709674
- Chance factor in studies of quantitative structure-activity relationships
- (1979) J. Med. Chem. , vol.22 , pp. 1238-1244
- Topliss, J.G.¹ Edwards, R.P.²

28
- 0027169989
- Influence of estrogen structure on nuclear binding and progesterone receptor induction by the receptor complex
- (1993) Biochemistry , vol.32 , pp. 7002-7008
- VanderKuur, J.A.¹ Wiese, T.² Brooks, S.C.³

29
- 0029086592
- Using three-dimensional quantitative structure-activity relationships to examine estrogen receptor binding affinities of polychlorinated hydroxybiphenyls
- (1995) Environ. Health Perspect. , vol.103 , pp. 702-707
- Waller, C.L.¹ Minor, D.L.² McKinney, J.D.³

30
- 0029852499
- Ligand-based identification of environmental estrogens
- (1996) Chem. Res. Toxicol. , vol.9 , pp. 1240-1248
- Waller, C.L.¹ Oprea, T.I.² Chae, K.³ Park, H.-K.⁴ Korach, K.S.⁵ Laws, S.C.⁶ Wiese, T.E.⁷ Kelce, W.R.⁸ Gray L.E., Jr.⁹

31
- 0029874114
- Three-dimensional quantitative structure-activity relationships for androgen receptor ligands
- (1996) Toxicol. Appl. Pharmacol. , vol.137 , pp. 219-227
- Waller, C.L.¹ Juma, B.W.² Gray L.E., Jr.³ Kelce, W.R.⁴

32
- 0028322347
- Molecular modeling of steroidal estrogens: Novel conformations and their role in biological activity
- (1994) J. Steroid Biochem. Mol. Biol. , vol.50 , pp. 61-73
- Wiese, T.¹ Brooks, S.C.²

33
- 0342616837
- A canonical structure for the ligand-binding domain of nuclear receptors
- (1996) Nat. Struct. Biol. , vol.3 , pp. 206
- Wurtz, J.M.¹ Bourguet, W.² Renaud, J.P.³ Vivat, V.⁴ Chambon, P.⁵ Moras, D.⁶ Gronemeyer, H.⁷

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.