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J Med Chem. 2010 Jul 22;53(14):5361-5. doi: 10.1021/jm100369g.

Discovery of potent ligands for estrogen receptor beta by structure-based virtual screening.

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  • 1Department of Pharmaceutical Sciences, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.


With virtual screening based on a structure optimized through molecular dynamics (MD) and bioassays, 18 potent ligands of estrogen receptor (ER) beta were discovered from 70 purchased compounds here. Among them, dual profile was observed in two ligands (1a and 1b), as agonists for ERbeta and antagonists for ERalpha, and they might serve as lead compounds for selective ER modulators. The results also suggest that structures optimized through MD are applicable to lead discovery.

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