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Endocrine disruptome--an open source prediction tool for assessing endocrine disruption potential through nuclear receptor binding.

Authors
  • Kolšek, Katra
  • Mavri, Janez
  • Sollner Dolenc, Marija
  • Gobec, Stanislav
  • Turk, Samo
Type
Published Article
Journal
Journal of Chemical Information and Modeling
Publisher
American Chemical Society
Publication Date
Apr 28, 2014
Volume
54
Issue
4
Pages
1254–1267
Identifiers
DOI: 10.1021/ci400649p
PMID: 24628082
Source
Medline
License
Unknown

Abstract

Predicting the endocrine disruption potential of compounds is a daunting but essential task. Here we report a new tool for this purpose that we have termed Endocrine Disruptome. It is a free and simple-to-use Web service that runs on an open source platform called Docking interface for Target Systems (DoTS). The molecular docking is handled via AutoDock Vina. Compounds are docked to 18 integrated and well-validated crystal structures of 14 different human nuclear receptors: androgen receptor; estrogen receptors α and β; glucocorticoid receptor; liver X receptors α and β; mineralocorticoid receptor; peroxisome proliferator activated receptors α, β/δ, and γ; progesterone receptor; retinoid X receptor α; and thyroid receptors α and β. Endocrine Disruptome is free of charge and available at http://endocrinedisruptome.ki.si.

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