Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 1, 1999, Pages 164-168

  Gao, Hua ^a   Williams, Chris ^b   Labute, Paul ^b   Bajorath, Jürgen ^a,c  

^a MDS Inc   (Canada)

^b INSTITUTE FOR RESEARCH IN IMMUNOLOGY AND CANCER   (Canada)

^c UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ESTRADIOL DERIVATIVE; ESTROGEN RECEPTOR; LIGAND;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CLUSTER ANALYSIS; COMPARATIVE STUDY; DRUG EFFECT; DRUG SCREENING; FACTUAL DATABASE; METABOLISM; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION;

CLUSTER ANALYSIS; DATABASES, FACTUAL; DRUG EVALUATION, PRECLINICAL; ESTRADIOL CONGENERS; LIGANDS; MODELS, CHEMICAL; RECEPTORS, ESTROGEN; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0032619434     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980140g     Document Type: Article

References (10)

1. Hansch, C.; Maloney, P. P.; Fujita, T.; Muir, R. M. Correlation of biological activity of phenoxyacetic acids with hammett substituent constant and partition coefficients. Nature 1962, 194, 178-280.
2. Plummer, E. L. Successful application of the QSAR paradigm in discovery programs. In Classical and three-dimensional QSAR in agrochemistry; Hansch, C.; Fujita, T., Ed.; American Chemical Society: Washington D. C., 1995.
3. Gao, H.; Hansch, C. QSAR of p450 oxidation: On the value of comparing kcat and Km with kcat/Km. Drug. Metab. Rev. 1996, 28, 513-526.
4. Lien, E. J.; Gao, H. QSAR analysis of skin permeability of various drugs in man as compared in vivo and in vitro studies in rodents. Pharm. Res. 1995, 12, 583-587.
5. Hansch, C.; Hoekaman, D.; Gao, H. Comparative QSAR: Toward a deeper understanding of chemicobiological interaction. Chem. Rev. 1996, 96, 1045-1075.
6. Kubinyi, H. QSAR: Hansch analysis and related approaches; VCH: Weinheim, 1993.
7. Kier, L. B.; Hall, L. H. The nature of structure-activity relationships and their relative to molecular connectivity. Eur. J. Med. Chem. 1977, 12, 307-312.
8. Kier, L. B. Indexes of molecular shape from chemical graphs. Med. Res. Rev. 1987, 7, 417-440.
9. Kier, L. B. An index of flexibility from molecular shape descriptors. Prog. Clin. Biol. Res. 1989, 291, 105-109.
10. Hopfinger, A. J.; Potenzone, R. Ames test and antitumor activity of 1-(X-phenyl)-3,3-dialkyltriazenes. quantitative structure-activity studies based upon molecular shape analysis. Mol. Pharmacol. 1982, 21, 187-195.