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News and updates

Docking large molecules (molecular weight > 600)

Endocrine disruptome was validated on small drug-like molecules with molecular weight under 600. Results obtained with compounds larger than this can be of limited use. In addition to this, docking large compounds takes a lot more time or it can even crash the underlying docking process and never return results. We advise users NOT to use this software for compounds with molecular weight larger than 600.

Katra Kolsek and Samo Turk Jan. 8, 2015

Progesterone receptor and mineralocorticoid receptor removed from Endocrine Disruptome

We rechecked validation results and realised that the performance of progesterone receptor is just slightly above 50%. Since this is really weak performance we decided to remove progesterone receptor and mineralocorticoid receptor from Endocrine Disruptome.

Katra Kolšek and Samo Turk May 12, 2014

Endocrine Disruptome paper accepted

Paper titled Endocrine Disruptome – An Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding by Katra Kolšek, Janez Mavri, Marija Sollner Dolenc, Stanislav Gobec, and Samo Turk was just accepted for publication in Journal of Chemical Information and Modeling. If you use Endocrine Disruptome, please cite this paper: http://pubs.acs.org/doi/abs/10.1021/ci400649p

Katra Kolšek and Samo Turk March 21, 2014

New version of Endocrine Disruptome

Many new improvements and bug fixes were made. The server has an updated visual theme, unique urls of docking results and extended FAQ section.

Katra Kolsek Nov. 3, 2013

Launch of Endocrine Disruptome

Welcome to version 0.1 DoTS (Docking interface for Target Systems). Program for web based docking of one molecule to multiple targets. In our version we have 18 different crystal structures of nuclear receptors.

Katra Kolšek & Samo Turk Oct. 27, 2013