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News and updates

Structure drawing in Chrome

Structure drawing widget doesn't work in the latest versions of Google Chrome. We are looking into it and will hopefully fix it soon.

Katra Kolsek Dec. 21, 2015

Minor disruption

Due to server maintenance minor disruptions were possible for calculations submitted yesterday and today. Service is now back online and fully operational. If certain calculations seem to take too long we recommend to resubmit them.

Samo Turk April 22, 2015

Update to Endocrine Disruptome

DoTS (software that runs ED) was improved and deployed here. The improvements include:
- If user docks salt only the largest part (ion) is docked.
- Because docking software (AutoDock Vina) performs best on small molecules maximal molecular weight is now limited to 800.
- Users can now download docked conformations of their compounds.
- Many small changes for improving stability.
- Results of dockings from last two weeks (7. - 21. January) may be lost. Sorry for the inconveniance.

Katra Kolsek and Samo Turk Jan. 21, 2015

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 and Samo Turk Oct. 27, 2013