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

J Chem Inf Model. 2014 Apr 28;54(4):1254-67. doi: 10.1021/ci400649p. Epub 2014 Apr 2.

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.

MeSH terms

  • Endocrine Disruptors / metabolism
  • Endocrine Disruptors / toxicity*
  • Humans
  • Molecular Docking Simulation
  • Protein Binding
  • Receptors, Cytoplasmic and Nuclear / metabolism*
  • User-Computer Interface

Substances

  • Endocrine Disruptors
  • Receptors, Cytoplasmic and Nuclear