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MOLECULAR MODELING FOR PRIORITIZATION OF TOXICITY BIOASSAYS
Citation:
RABINOWITZ, J. R., M. PASQUINELLI, K. BROWN, H. FAN, AND S. LITTLE. MOLECULAR MODELING FOR PRIORITIZATION OF TOXICITY BIOASSAYS. Presented at 2006 Annual Biophysical Society Meeting, Salt Lake City, UT, February 18 - 22, 2006.
Impact/Purpose:
We used standard molecular docking methods to investigate the potential interaction between a class of environmental chemicals and a series of crystal structures of the estrogen receptor. The results of this study demonstrate the importance of receptor flexibility. However, when different receptors in the endocrine system are considered simultaneously most molecules, even weak environmental agents, are classified correctly. The ultimate goal of this research is to develop a library of biomolecular targets and methods, for use as a prescreen for toxicity.
Description:
The results of this study demonstrate the importance of receptor flexibility. However, when different receptors in the endocrine system are considered simultaneously most molecules, even weak environmental agents, are classified correctly. The ultimate goal of this research is to develop a library of biomolecular targets and methods, for use as a prescreen for toxicity.