Endocrine Disruptome鈥擜n Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

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• 作者：Katra Kol拧ek ; Janez Mavri ; Marija Sollner Dolenc ; Stanislav Gobec ; Samo Turk
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：April 28, 2014
• 年：2014
• 卷：54
• 期：4
• 页码：1254-1267
• 全文大小：524K
• 年卷期：v.54,no.4(April 28, 2014)
• ISSN：1549-960X

文摘

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 伪 and 尾; glucocorticoid receptor; liver X receptors 伪 and 尾; mineralocorticoid receptor; peroxisome proliferator activated receptors 伪, 尾/未, and 纬; progesterone receptor; retinoid X receptor 伪; and thyroid receptors 伪 and 尾. Endocrine Disruptome is free of charge and available at http://endocrinedisruptome.ki.si.