13C NMR and electron ionization mass spectrometric data-activity relationship model of estrogen receptor binding

Toxicology and Applied Pharmacology

Volumn 169, Issue 1, 2000, Pages 17-25

  Beger, R D ^a   Freeman, J P ^a   Lay J O , Jr ^a   Wilkes, J G ^a   Miller, D W ^a  

^a NATIONAL CENTER FOR TOXICOLOGICAL RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALDRIN; ANDROSTANOLONE; CAFFEINE; CHOLESTEROL; CHRYSENE; CHRYSIN; CINEOLE; CINNAMIC ACID; CLOMIFENE; CORTICOSTERONE; COUMESTROL; DAIDZEIN; DIELDRIN; DIENESTROL; DIMETHYLSTILBESTROL; DOPAMINE; ESTRIOL; ESTROGEN RECEPTOR; ESTRONE; EUGENOL; HESPERETIN; HEXANOL; HEXESTROL; ISOEUGENOL; LINDANE; MELATONIN; MOXESTROL; PHTHALIC ACID DIETHYL ESTER; ROSEOLIC ACID; UNINDEXED DRUG; CARBON; ESTROGEN;

ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DRUG CLASSIFICATION; DRUG RECEPTOR BINDING; HORMONE STRUCTURE; INTERMETHOD COMPARISON; MASS SPECTROMETRY; PREDICTION; PRODUCTIVITY; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR AFFINITY; TOXICOLOGY; VALIDATION PROCESS; CHEMICAL STRUCTURE; CHEMISTRY; DISCRIMINANT ANALYSIS; ELECTROSPRAY MASS SPECTROMETRY; METABOLISM; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CARBON RADIOISOTOPES; DISCRIMINANT ANALYSIS; ESTROGENS, NON-STEROIDAL; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, ESTROGEN; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION;

EID: 0034668393     PISSN: 0041008X     EISSN: None     Source Type: Journal    
DOI: 10.1006/taap.2000.9043     Document Type: Article

References (38)

1. Basic local alignment search tool
2. 13C NMR, Infrared Absorption and EI Mass Spectrometric Data Models of the Monodechlorination of Chlorobenzenes, Chlorophenols, and Chloroanilines
3. Protein φ and ψ dihedrals restraints determined from multidimensional hypersufface correlations of backbone chemical shifts and their use in the determination of protein tertiary structures
4. The estrogen receptor relative binding affinities of 188 natural and xenochemicals: Structural diversity of Iigands
5. Establishing a human transcript map
6. Quantitative structure-activity relationship and ecological risk assessment: An overview of predictive aquatic toxicology research
7. HOSEA novel substructure code
8. Comparative spectra analysis (CoSA): Spectra as three-dimensional molecular descriptors for the prediction of biological activities
9. Use of moment of inertia in comparative molecular field analysis to model chromatographic retention of nonpolar solutes
10. Crossvalidation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies
11. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
12. Secondary and tertiary structural effects on protein NMR chemical shifts: An ab initio approach
13. A new substituent constant, π, derived from partition coefficient
14. Finding the 3D structure of a molecule in its IR spectrum
15. The prediction of the 3D structure of organic molecules from their infrared spectra
16. Characterization of estrogenicity of phytoestrogens in an endometrial-derived experimental model
17. Multiple DNA variant association analysis: Application to the insulin gene region in type I diabetes
18. Prediction of gas chromatographic retention times and response factors using a general quantitative structure-property relationship
19. Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics
20. Joint neural network interpretation of infrared and mass spectra
21. Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules
22. MULTICASE1. A hierarchial computer automated structure evaluation program
23. Quantitations of long range effects in steroids by molecular orbital calculations
24. Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors α and β
25. 13C NMR chemical shifts
26. The neural network as a tool for multispectral interpretation
27. 1H FT NMR Spectra
28. A comparative molecular field analysis study of N-benzylpiperidines as acetylcholinesterase inhibitors
29. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: Predictions across species
30. Chemical shifts as a tool for structure determination
31. Estrogenic and antiproliferative properties of genistein and other flavonoids in human breast cancer cells in vitro
32. PowerBLAST: A new network BLAST application for interactive or automated sequence analysis and annotation