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

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

JOURNAL=Frontiers in Pharmacology

VOLUME=13

YEAR=2022

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2022.800885

DOI=10.3389/fphar.2022.800885

ISSN=1663-9812

ABSTRACT=<p>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, <ext-link ext-link-type="uri" xlink:href="http://eardb.schanglab.org.cn/" xmlns:xlink="http://www.w3.org/1999/xlink">http://eardb.schanglab.org.cn/</ext-link>) 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.</p>