Endocrine Disruptome-An Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

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 alpha and beta; glucocorticoid receptor; liver X receptors alpha and beta; mineralocorticoid receptor; peroxisome proliferator activated receptors alpha, beta/delta, and gamma; progesterone receptor; retinoid X receptor alpha; and thyroid receptors alpha and beta. Endocrine Disruptome is free of charge and available at http://endocrinedisruptome.ki.si.