Oneil's Research Blog

Using Large-Scale Chemical Databases and Binding Affinity Calculations To Predict the Estrogenic Behavior of Molecules

By examining the estrogenic response of certain chemicals such as parabens to the estrogen receptor as a function of both binding affinity and efficacy in order to explore the link between these compounds and breast cancer. Computational modeling techniques will be used to understand how these xeno-chemicals bind to the estrogen receptor and affect their downstream signaling processes, such as dimerization, involved in the estrogenic response. This work will provide useful structural and energetic interpretations which will drive further experiments to look at intermediate steps typically overlooked for compounds such as parabens that bind weakly to the estrogen receptor.