A computationally based identification algorithm for estrogen receptor ligands: Part 2. Evaluation of a hERα binding affinity model

Toxicological Sciences

Volumn 58, Issue 2, 2000, Pages 270-281

  Mekenyan, O G ^a   Kamenska, V ^a   Schmieder, P K ^b   Ankley, G T ^b   Bradbury, S P ^b  

^a ASSEN ZLATAROV UNIVERSITY   (Bulgaria)

^b U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

Author keywords

Binding affinity; Estrogen receptor ligands; Expert systems; Mammalian estrogen receptors; Structure activity relationships

Indexed keywords

1,1,1 TRICHLORO 2 (2 CHLOROPHENYL) 2 (4 CHLOROPHENYL)ETHANE; 4 TERT OCTYLPHENOL; 4,4' ISOPROPYLIDENEDIPHENOL; ANDROSTANOLONE; ANDROSTENEDIOL; CHLORDECONE; CHLORPHENOTANE; DIELDRIN; DIETHYLSTILBESTROL; ESTRADIOL; ESTRIOL; ESTROGEN RECEPTOR ALPHA; ESTRONE; LIGAND; METHOXYCHLOR; NONYLPHENOL; TAMOXIFEN;

ACCURACY; ALGORITHM; ANALYTICAL ERROR; ARTICLE; CELL STRAIN MCF 7; CHEMICAL STRUCTURE; CONTROLLED STUDY; EXPERT SYSTEM; HUMAN; HUMAN CELL; LIGAND BINDING; MODEL; MOUSE; NONHUMAN; PREDICTION; RAT; RECEPTOR AFFINITY; RELIABILITY; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ANIMALS; ESTROGEN RECEPTOR ALPHA; HUMANS; LIGANDS; MICE; RATS; RECEPTORS, ESTROGEN; STRUCTURE-ACTIVITY RELATIONSHIP;

MAMMALIA; MINK CELL FOCUS-FORMING VIRUS; RODENTIA;

EID: 0034525806     PISSN: 10966080     EISSN: None     Source Type: Journal    
DOI: 10.1093/toxsci/58.2.270     Document Type: Article

References (21)

1. Current approaches to the use of structure activity relationships (SARs) in identifying the hazards of endocrine-disrupting chemicals to wildlife
2. 2-Aryl-indenes and 2-arilindenones: Molecular structures and considerations in the binding orientation of unsymmetrical non-steroidal ligands to the estrogen receptor
3. Rapid screening of environmental chemicals for estrogen receptor
4. The role of ligand flexibility in predicting biological activity: Structure-activity relationships for aryl hydrocarbon, estrogen, and androgen receptor-binding affinity
5. A computationally based identification algorithm for estrogen receptor-ligands. Predicting hERα binding affinity
6. Estrogen structure-receptor function relationships
7. Hydroxylated polychlorinated biphenyls as estrogens and antiestrogens: Structure-activity relationships
8. Structure-activity relationships of estrogens. Effects of 14-dehydrogenation and axial methyl groups at C-7, C-9, C-11
9. 3DGEN: A system for an exhaustive 3D molecular design
10. A kinetic analysis of the conformational flexibility of steroids
11. Estrogen receptor-binding activity of polychlorinated hydroxybiphenyls: Conformationally restricted structural probes
12. Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptor a and b
13. A computationally-based hazard identification algorithm that incorporates ligand flexibility. I. Identification of potential androgen receptor ligands Environ.
14. New developments in a hazard identification algorithm for hormone receptor ligands
15. Skeletal conformations and receptor binding in some 9,11-modified estradiols
16. Synthesis and biological activities of 11β-substituted estradiol as potential antiestrogens
17. MOPAC: A semiempirical molecular orbital program
18. Influence of estrogen structure on nuclear binding and progesterone receptor induction by the receptor complex
19. Ligand-based identification of environmental estrogens