23. In silico toxicology screening of estrogenic compounds as potential therapeutic agents. William J. Welsh, Department of Chemistry, University of Missouri, 8001 Natural Bridge Road, St. Louis, MO 63121, Fax: 314-516-5342, WWELSH@UMSL.EDU
Specific estrogen-like compounds known as Selective Estrogen Receptor Modulators (SERMs) have attracted tremendous interest in the pharmaceutical industry and elsewhere as potential therapeutic agents for myriad applications in medicine. We have employed an integrated array of ligand-based and receptor-based approaches to design a large number of estrogen agonists and antagonists spanning several chemical classes. As part of this drug discovery program, we have developed and applied various in silico strategies for rapid screening of these compounds in terms of their toxicological and environmental effects. My talk will discuss growing concerns about the possible environmental impact of estrogenic compounds. It will also describe our computer-based models for predicting the biological activity and toxicological profile for the novel set of compounds under development in this laboratory.