Frontiers in Pharmacology (Jan 2022)

ER/AR Multi-Conformational Docking Server: A Tool for Discovering and Studying Estrogen and Androgen Receptor Modulators

  • Feng Wang,
  • Shuai Hu,
  • De-Qing Ma,
  • Qiuye Li,
  • Hong-Cheng Li,
  • Jia-Yi Liang,
  • Shan Chang,
  • Ren Kong

DOI
https://doi.org/10.3389/fphar.2022.800885
Journal volume & issue
Vol. 13

Abstract

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The prediction of the estrogen receptor (ER) and androgen receptor (AR) activity of a compound is quite important to avoid the environmental exposures of endocrine-disrupting chemicals. The Estrogen and Androgen Receptor Database (EARDB, http://eardb.schanglab.org.cn/) provides a unique collection of reported ERα, ERβ, or AR protein structures and known small molecule modulators. With the user-uploaded query molecules, molecular docking based on multi-conformations of a single target will be performed. Moreover, the 2D similarity search against known modulators is also provided. Molecules predicted with a low binding energy or high similarity to known ERα, ERβ, or AR modulators may be potential endocrine-disrupting chemicals or new modulators. The server provides a tool to predict the endocrine activity for compounds of interests, benefiting for the ER and AR drug design and endocrine-disrupting chemical identification.

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