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Grantee Research Project Results

Publications Details for:

Computational Tools for the Prediction and Classification of Estrogenic Compounds
Grant Number R826133
RFA: Endocrine Disruptors (1997)


Other views: Selected publication types Journal articles Publications submitted after final report Redisplay this page with Reference Title, Journal, and Author Columns Display this page in RIS format

Journal Article (15)
Paper (1)
Presentation (51)
Proceedings (1)
Reference Type Citation Progress Report Year Document Sources
Journal Article DeLisle RK, Yu SJ, Nair AC, Welsh WJ. Homology modeling of the estrogen receptor subtype β (ER-β) and calculation of ligand binding affinities. Journal of Molecular Graphics & Modelling 2001;20(2):155-167
abstract available    
R826133 (Final)
not available
Journal Article Fang H, Tong WD, Welsh WJ, Sheehan DM. QSAR models in receptor-mediated effects: the nuclear receptor superfamily. Journal of Molecular Structure-Theochem 2003;622(1-2):113-125
abstract available    
R826133 (Final)
not available
Journal Article Ouyang M, Welsh WJ, Georgopoulos P. Gaussian mixture clustering and imputation of microarray data. Bioinformatics 2004;20(6):917-923
abstract available    
R826133 (Final)
not available
Journal Article Perkins R, Fang H, Tong WD, Welsh WJ. Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology. Environmental Toxicology and Chemistry 2003;22(8):1666-1679.
R826133 (Final)
not available
Journal Article Puri S, Chickos JS, Welsh WJ. Determination of vaporization enthalpies of polychlorinated biphenyls by correlation gas chromatography. Analytical Chemistry 2001;73(7):1480-1484.
R826133 (Final)
not available
Journal Article Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpy of sublimation. Journal of Chemical Information and Computer Sciences 2002;42(1):109-116.
R826133 (Final)
not available
Journal Article Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpies of fusion and their application to estimates of enthalpies of sublimation and aqueous solubilities. Journal of Chemical Information and Computer Sciences 2003;43(1):55-62.
R826133 (Final)
not available
Journal Article

Tabb MM, Kholodovych V, Grün F, Zhou C, Welsh WJ, Blumberg B. Highly chlorinated PCBs inhibit the human xenobiotic response mediated by the steroid and xenobiotic receptor (SXR). Environmental Health Perspectives 2004;112(2):163-169.


abstract available     full text available
CR830686 (2003)
CR830686 (2006)
R826133 (Final)
not available
Journal Article Tamura H, Yoshikawa H, Gaido KW, Ross SM, DeLisle RK, Welsh WJ, Richard AM. Interaction of organophosphate pesticides and related compounds with the androgen receptor. Environmental Health Perspectives 2003;111(4):545-552
abstract available    
R826133 (Final)
not available
Journal Article Tong W, Welsh WJ, Shi LM, Fang H, Perkins R. Structure-activity relationship approaches and applications. Environmental Toxicology and Chemistry 2003;22(8):1680-1695.
R826133 (Final)
not available
Journal Article Tong W, Lowis DR, Perkins R, Chen Y, Welsh WJ, Goddette DW, Heritage TW, Sheehan DM. Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. 1998;38(4):669-677.
abstract available    
R826133 (Final)
not available
Journal Article Xing L,Welsh WJ, Tong W, Perkins R, Sheehan DM. Comparison of estrogen receptor α and β subtypes based on comparative molecular field analysis (CoMFA). SAR and QSAR in Environmental Research 1999;10(2-3):215-237.
R826133 (Final)
not available
Journal Article Yoon S, Welsh WJ. Identification of a minimal subset of receptor conformations for improved multiple conformation docking and two-step scoring. Journal of Chemical Information and Computer Sciences 2004;44(1):88-96
abstract available    
R826133 (Final)
not available
Journal Article Yu SJ, Keenan SM, Tong W, Welsh WJ. Influence of the structural diversity of data sets on the statistical quality of three-dimensional quantitative-activity relationship (3D-QSAR) models: Predicting the estrogenic activity of xenoestrogens. Chemical Research in Toxicology 2002;15(10):1229-1234
abstract available    
R826133 (Final)
not available
Journal Article Zauhar RJ, Moyna G, Tian LF, Li ZJ, Welsh WJ. Shape signatures: A new approach to computer-aided ligand- and receptor-based drug design. Journal of Medicinal Chemistry 2003;46(26):5674-5690
abstract available    
R826133 (Final)
not available
Paper Tong W, Perkins R, Xing L, Welsh WJ, Sheehan DM. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Preprint Paper of the American Chemical Society National Meeting, American Chemical Society, Division of Environmental Chemistry, 1997, Vol. 37, pp. 4-7.
R826133 (Final)
not available
Presentation Ai N, Yu S-J, Delisle RK, Welsh WJ. Computational models for predicting the binding affinities of ligands for the androgen receptor. Presented at the ebCTC Overview Workshop, Piscataway, NJ, November 17, 2006.
R826133 (Final)
R832721 (2007)
not available
Presentation Aksenova TI, Tetko IV, Volkovich VV, Puri S, Chickos JA, Welsh WJ. The polynomial neural network (PNN): applications in environmental and toxicological studies. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April, 2001.
R826133 (Final)
not available
Presentation Chen Y, Xing L, Welsh WJ, Tong W, Perkins R, Sheehan DM. A QSAR study of the binding of suspected endocrine disrupting compounds (EDCs) to the estrogen receptor. Presented at the Workshop on Computational Methods in Toxicology, organized by the Air Force Research Laboratory and the Air Force Office of Scientific Research, Dayton, OH, April 1998.
R826133 (Final)
not available
Presentation Chen Y, Tong W, Perkins R, Xing L, Welsh WJ. QSAR study of the binding of potential endocrine disrupting compounds to the estrogen receptor. Presented at the 32nd Midwest American Chemical Society Meeting, Osage Beach, MO, October 1997.
R826133 (Final)
not available
Presentation Collantes ER, Tong W, Chickos JS, Welsh WJ. 3D-QSAR models for predicting HPLC retention and sublimation enthalpies of polycyclic aromatic hydrocarbons. Presented at the 32nd Midwest American Chemical Society Meeting, Osage Beach, MO, October 1997.
R826133 (Final)
not available
Presentation DeLisle RK, Ni A, Welsh WJ. Androgen receptor homology modeling and computational analysis of ligand binding. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation DeLisle RK, Puri S, Dakshanamurthy S, Welsh WJ. Computational modeling of peroxisome proliferator activated receptor ligand binding. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation DeLisle RK, Smith DA, Welsh WJ. Development of two computational models of toxicological endpoints: aerobic biodegradability and skin sensitization. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation DeLisle RK,Yu S-J, Welsh WJ. Homology modeling of estrogen receptor subtype b (ER-b). Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation DeLisle RK, Mills C, Welsh WJ. Homology modeling of the androgen receptor and investigation of mutational effects on ligand binding. Presented at the 35th Midwest Regional Meeting of the American Chemical Society, October 2000.
R826133 (Final)
not available
Presentation DeLisle RK, Yu S-J, Nair AC, Mills C, Welsh WJ. Homology modeling of the estrogen receptor subtype b (ERb), the androgen receptor (AR), and the glucocorticoid receptor (GR): investigation of mutational effects on ligand binding. Presented at the e.hormone 2000 Conference, New Orleans, LA, October 2000.
R826133 (Final)
not available
Presentation DeLisle RK, Welsh WJ. Homology modeling of the glucocorticoid receptor. Presented at the 35th Midwest Regional Meeting of the American Chemical Society, October 2000.
R826133 (Final)
not available
Presentation Perkins R, Anson J, Branham W, Fang H, Tong W, Welsh WJ, Chen Y, Meehan J, Jackson M, Nossaman R, Shi L, Sheehan D. The estrogen knowledge base (EKB): a prototype toxicological knowledge base for endocrine disrupting compounds. Presented at the 8th International Workshop on Quantitative Structure-Activity Relationships (QSARs) in the Environmental Sciences, sponsored by the Society of Environmental Toxicology and Chemistry (SETAC) and the SETAC Foundation for Environmental Education, Baltimore, MD, May 1998.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ ,Chickos JS. Computational models for predicting the thermodynamic properties of polychlorinated biphenyls (PCBs). Presented at the Mid-Atlantic Industrial & Hazardous Waste Conference, New York, NY May 2001.
R826133 (Final)
not available
Presentation Puri S, Chickos JS, Welsh WJ. Computational study of the thermodynamic properties of polychlorinated biphenyls. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ, Chickos JS. Determination of vaporization enthalpies of polychlorinated biphenyls using correlation gas chromatography. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ, Chickos JS. Experimental determination of enthalpies of vaporization of polychlorinated biphenyls (PCBs) using correlation gas chromatography. Presented at the Mid-Atlantic Industrial & Hazardous Waste Conference, New York, NY, May 2001.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ, Chickos JS. Integrated computational and experimental investigation of the thermodynamic properties of polychlorinated biphenyls (PCBs). Presented at the Mid-Atlantic Industrial & Hazardous Waste Conference, New York, NY, May 2001.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ, Chickos JS. Prediction of thermodynamic properties of polychlorinated biphenyls using computational methods. Presented at the 35th Midwest Regional Meeting of the American Chemical Society, October 2000.
R826133 (Final)
not available
Presentation Puri S, Welsh WJ, Chickos JS. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls: enthalpy of fusion, enthalpy of vaporization and enthalpy of sublimation. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April, 2001.
R826133 (Final)
not available
Presentation Shi L, Tong W, Perkins R, Tu M, Meehan J, Nossaman R, Welsh WJ, Fang H, Branham W, Blair B, Haas B, Sheehan D. QSAR models for multiple estrogenic endpoints. Presented at the 1999 Keystone Symposium on Endocrine Disruptors, Tahoe City, CA, January 1999.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Sheehan DM, Welsh WJ, Lowis DR, Heritage TW, Goddette DW. Application of the holographic QSAR (HQSAR) method to predict the biological activity of environmental estrogens. Presented at the National Meeting of the American Chemical Society, Las Vegas, NV, September 1997.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Fang H, Welsh WJ, Sheehan DM. Computational approaches to determining estrogenic activity. Presented at the 1999 Keystone Symposium on Endocrine Disruptors, Tahoe City, CA, January 1999.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Chen Y, Welsh WJ, Sheehan DM. Evaluation of various QSAR methods for the large-scale prediction of estrogenic compounds. Presented at the 8th International Workshop on Quantitative Structure-Activity Relationships (QSARs) in the Environmental Sciences, sponsored by the Society of Environmental Toxicology and Chemistry (SETAC) and the SETAC Foundation for Environmental Education, Baltimore, MD, May 1998.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Chen Y, Shvets V, Xing L, Welsh WJ, Sheehan DM. QSAR models for estrogen binding to the estrogen receptors a and b. Presented at the National Meeting of the American Chemical Society, Las Vegas, NV, September 1997.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Streilitz R, Collantes ER,Welsh WJ. QSAR studies of estrogen receptor binding affinity. Presented at the Symposium on Pharmacophoric Mapping, Spring 1997.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Streilitz R, Collantes ER,Welsh WJ. QSAR studies of estrogen receptor binding affinity. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, April 1997.
R826133 (Final)
not available
Presentation Tong W, Perkins R, Collantes ER, Welsh WJ, Branham WS, Sheehan DM. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Presented at the National Meeting of the American Chemical Society, Las Vegas, NV, September 1997.
R826133 (Final)
not available
Presentation Welsh WJ, Puri S, Yu S-J, Kovalishyn VV, Kholodovych VV, Tetko IV. Application of volume learning artificial neural network for quantitative structure-activity relationship studies of polychlorinated biphenyls (PCBs) and estrogenic activity of xenoestrogen to estrogen receptor "- and $-subtypes. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April, 2001.
R826133 (Final)
not available
Presentation Welsh WJ. Computational models for the discovery of novel ligands for nuclear hormone receptors. Presented to Pharmacia, St. Louis, MO, May 2000.
R826133 (Final)
not available
Presentation Welsh WJ. Computational predictive models for estrogenic compounds. Presented to American Cyanamid, Princeton, NJ, July 1999.
R826133 (Final)
not available
Presentation Welsh WJ, DeLisle RK, Yu S-J, Nair A. Computational strategies for predicting the binding affinity of ligands to estrogen receptor (ER) subtypes a and b: homology modeling of ERb. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation Welsh WJ, Yu S-J, Derington DC, Greco RJ. Computational studies of raloxifene (evista) derivatives as estrogen receptor modulators: construction of 3D-QSAR/CoMFA and hologram QSAR (HQSAR) models as guides for drug design efforts. Presented at the National Meeting of the American Chemical Society, New Orleans, LA, August 1999.
R826133 (Final)
not available
Presentation Welsh WJ. Computational studies on estrogenic compounds for therapeutic applications. Presented to Entremed, Inc., Rockville, MD, March 2000.
R826133 (Final)
not available
Presentation Welsh WJ. Computer-aided chemistry: applications to drug design and structure-activity relationships of estrogenic compounds. Presented to Zeneca Pharmaceuticals, Wilmington, DE, June 1998.
R826133 (Final)
not available
Presentation Welsh WJ. Predictive quantitative structure-activity relationship (QSAR) models: applications in environmental, toxicological and pharmaceutical chemistry. Presented to the National Institute of Occupational Safety and Health, Morgantown, WV, December 2000.
R826133 (Final)
not available
Presentation Welsh WJ. Quantitative predictions for risk assessment of environmental chemicals. Presented at Wright State University and Wright-Patterson Air Force Base, Dayton, OH, November 1998.
R826133 (Final)
not available
Presentation Welsh WJ, Yu S-J, Tong W, Perkins R, Chen Y, Sheehan DM. Quantitative structure-activity relationship (QSAR) models for predicting the estrogenic activity of xenoestrogens. Presented at the 1999 Keystone Symposia on Endocrine Disruptors, Tahoe City, CA, January 1999.
R826133 (Final)
not available
Presentation Welsh WJ, Yu S-J, Chen Y, Tong R, Perkins W, Sheehan D. Quantitative structure-activity relationship (QSAR) models useful for risk assessment in predicting suspected endocrine disrupting compounds (EDCs). Presented at the National Meeting of the American Chemical Society, Anaheim, CA, March 1999.
R826133 (Final)
not available
Presentation Welsh WJ. Rational design of selective estrogen receptor modulators (SERMs). Presented to Bristol-Myers Squibb, Princeton, NJ, May 2000.
R826133 (Final)
not available
Presentation WJ Welsh, Yu S-J, Chen Y, Tong W, Perkins R, Sheehan D. 3D-QSAR models for the prediction of suspected endocrine disrupting compounds. Presented at the Endocrine Disruptors Investigators Meeting, hosted by the National Institute of Environmental Health Sciences (NIEHS) and the U.S. Environmental Protection Agency (EPA), Research Triangle Park, NC, October 1998.
R826133 (Final)
not available
Presentation Xing L, Welsh WJ, Tong W, Perkins R, Sheehan D. 3D-QSAR studies of the binding of estrogenic compounds to the estrogen receptor a and b subtypes. Presented at the 8th International Workshop on Quantitative Structure-Activity Relationships (QSARs) in the Environmental Sciences, sponsored by the Society of Environmental Toxicology and Chemistry (SETAC) and the SETAC Foundation for Environmental Education, Baltimore, MD, May 1998.
R826133 (Final)
not available
Presentation Xing L, Welsh WJ, Tong W, Perkins R, Sheehan DM. 3D-QSAR/CoMFA models for the binding of estrogenic compounds to the estrogen receptor a and b subtypes. Presented at the 32nd Midwest American Chemical Society Meeting, Osage Beach, MO, October 1997.
R826133 (Final)
not available
Presentation Yu S-J, Welsh WJ, Chen Y, Tong W, Perkins R, Sheehan DM. Quantitative structure-activity relationship (QSAR) models for predicting the estrogenic activity of xenoestrogens. Presented at the National Meeting of the American Chemical Society, Anaheim, CA, March 1999.
R826133 (Final)
not available
Presentation Yu S-J, Welsh WJ, Derington DC, Greco RJ. 3-D-QSAR/CoMFA models for raloxifene (Evista) derivatives as estrogen-receptor modulators. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation Yu S-J, DeLisle RK, Welsh WJ, Tong W, Perkins R, Sheehan D. Computational approaches for predicting the estrogenic activity of xenoestrogens: application of 3D-QSAR models and homology modeling of estrogen receptor subtype-b. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation Yu S-J, DeLisle RK, Welsh WJ, Kovalishyn VV, Kholodovych VV, Tetko IV, Zauhar R. Computational chemistry tools for predicting suspected endocrine-disrupting compounds in risk assessment. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April 2001.
R826133 (Final)
not available
Presentation Yu S-J, DeLisle RK, Welsh WJ. High correlation between the observed relative binding affinity (RBA) and calculated binding energy (B.E.) of estrogenic compounds for estrogen receptor a and b subtypes. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation Yu S-J, Welsh WJ, Tong W, Perkins R, Sheehan D. Predicting the estrogenic activity of xenoestrogens to estrogen receptor alpha and beta subtypes: comparative molecular field analysis. Presented at the 35th Midwest Regional Meeting of the American Chemical Society, October 2000.
R826133 (Final)
not available
Presentation Yu S-J, Welsh WJ, Tong W, Perkins R, Chen Y, Sheehan D. Quantitative structure-activity relationship (QSAR) models for predicting the estrogenic activity of xenoestrogens to estrogen receptor a and b subtypes. Presented at the National Meeting of the American Chemical Society, San Francisco, CA, March 2000.
R826133 (Final)
not available
Presentation Zauhar RJ, Fretz J, Welsh WJ. Application of "shape signatures" to the identification of environmental estrogens. Presented at the Conference on Issues and Applications in Toxicology and Risk Assessment, Dayton, OH, April, 2001.
R826133 (Final)
not available
Proceedings Perkins R, Anson J, Branham W, Fang H, Tong W, Chen Y, Meehan J, Jackson M, Nossaman R, Shi L, Sheehan D. The estrogen knowledge base (EKB), a prototype toxicological knowledge base for endocrine disrupting compounds. In: Walker JD, ed. Proceedings of the Society of Environmental Toxicology and Chemistry Meeting, 2000, pp. 239-245.
R826133 (Final)
not available

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The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.

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