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Endocrine disruptome - an open source prediction tool for assessing endocrine disruption potential through nuclear receptor binding
Kolšek, Katra, farmacevtka ...
Predicting the endocrine disruption potential of compounds is a daunting, but essential task. Here we report a new tool for this purpose that we termed Endocrine Disruptome. It is a free and simple ...to use web service that runs on an open source platform called DoTS (Docking interface for Target Systems). The molecul ar docking is handled via AutoDock Vina. Compounds are docked to 18 integrated and well vali dated crystal structures of 14 different human nuclear receptors: androgen receptor, estrogen receptors alpha and ß, glucocorticoid receptor, liver X receptors alpha and ß, mineralocorticoid receptor, peroxisome proliferator activated receptor alpha, ß/delta and gamma, prostegerone receptor, retinoid X receptor alpha, thyroid receptor alpha and ß. Endocrine Disruptome is free of charge and available at http://endocrinedisruptome.ki.si.
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