Welcome
Welcome to the website of the Computational Toxicology Group. Here we publish the results of our research, offer free access to the toxicological databases and on-line toxicity prediction algorithms developed by the Group members.
Website is divided into two parts - open and accessible for registered users. To log in please create an account choosing Register new account link on your left hand side. Once the account is created we are starting the opening procedure which can take maximum few days. After that user has FULL, FREE access to the whole tox-portal.net content.
tox-database.net major upgrade
Database containing the drug triggered, in vitro measured cardiac currents inhibition data has been upgraded! Repository contains literature derived values expressed as IC50 for four various currents (IKr, IKs, ICaL, INa), 543 molecules described in more than 1000 records (IKr current: 1137, IKs current: 165, INa current: 177, ICa current: 182).
Please navigate to tox-database.net to access the data.
Conference presentation
Dr Sebastian Polak will be presenting during the 8th Annual International Conference on Predictive Human Toxicity and ADME/Tox Studies January 24th - 25th, 2013 Brussels, Belgium. Presentation title - In Vitro to Human In Vivo Translation – Proarrhythmic Potency of Dofetilide.New freely available database!
Another member of the 'tox-' family after the tox-portal.net and tox-comp.net goes live! Please navigate to tox-database.net, login using your tox-portal.net credentials and browse freely all of our databases containing information describing not only IKr (hERG), but also other human cardiomyocyte specific ionic channels inhibition data (IKs, INa, ICa). The database has been described in our latest, just accepted, freely available publication:
Polak S, Wisniowska B, Glinka A, Polak M. tox-database.net - data describing the chemicals triggered in vitro cardiac ionic channels inhibition. BMC Pharmacology and Toxicology, Accepted for publication.
Computational Methods in Pharmaceutical Sciences Workshop
4th Workshop on using Computational Methods in Pharmaceutical Sciences is a one day long training which will take place on 8th of September, 2012. Workshop will be a part of the Computers in Cardiology - CinC 2012 Conference.
The main goal of the Workshop is to provide in depth, practical information about design, development, validation and implementation of the computational methods used in the pharmaceutical sciences with focus put on the early drugs cardiotoxicity prediction.
More details and free registration at the cpw.edu.pl.
Future presentation of the team achievements!
11th World Pharma Congress is a one day long training which will take place in Philadelphia, PA (5-7 of June, 2012). On Monday 4th of June pre-conference short course on computational tools for predicting drugs toxicity will cover Dr Sebastian Polak presentation "In vitro-in vivo Extrapolation of the Cardiotoxic Effect: Inter-Individual Variability Matters!".ToxComp version 1.2!
ToxComp platform has been further developed and new version was published few days ago. The most important new feature in version 1.2 allows for genetic variability simulation and direct assessment of their influence on the drug triggered proarrhythmic risk. Detailed list of the new elements can be found in the Changelog.
To run the on-line version of the system or download version for off-line use please register/log-in and navigate to the ToxComp bookmark available in menu where you can also find list of new features in version 1.2. Detailed manual is accessible from the Repository after log in. We look forward to hear all your comments and queries!
ToxComp stable version 1.1 launch!
It is our great pleasure to announce that the stable version 1.1 of the ToxComp platform has been launched. ToxComp specializes in in vitro - in vivo extrapolation of the drug triggered cardiotoxic effect and population analysis of such phenomenon. The latter one remains our main area of interest and new features allows for the detailed definition of the parameters influencing inter-individual variability to virtually mimic clinical trials. Detailed list of the new elements can be found in the Changelog.
To run the on-line version of the system or download version for off-line use please register/log-in and navigate to the ToxComp bookmark available in menu where you can also find list of new features in version 1.1. Detailed manual is accessible from the Repository after log in. We look forward to hear all your comments and queries!
CPW 2011 workshop materials become available
Lectures and materials presented during the 3rd International Workshop - Computational Pharmacy on-line workshop has been published and are now available for public and download.
ToxComp stable version 1.0 launch!
It is our great pleasure to announce that the stable version 1.0 of the ToxComp platform has been launched. ToxComp specializes in in vitro - in vivo extrapolation of the cardiotoxic effect and population analysis of such phenomenon.
To run the on-line version of the system or download version for off-line use please register/log-in and navigate to the ToxComp bookmark available in menu where you can also find list of new features in version 1.0. Detailed manual is accessible from the Repository. We look forward to hear all your comments and queries!
Berlin workshop materials become available
Materials presented and cases discussed during the 3rd Predicitive Toxicology meeting in Berlin are now available to download.
Beta version of the ToxComp platform goes on-line
It is our great pleasure to announce that the beta version of the Tox-Comp platform goes live. Tox-Comp specialize in in vitro - in vivo extrapolation of the cardiotoxic effect.
To run the system please log-in and navigate to the ToxComp bookmark available in menu. Detailed manual is accessible from the Repository. We look forward to hear all your comments and queries!
Major dataset upgrade
hERG channel inhibition potential database has been upgraded! Files (either .xlsx or .ods) are freely available in the tox-portal.net Repository - after registration. Largest publicly available set of data with triggered by drugs hERG inhibition information contains values expressed as IC50 for 263 molecules described in 642 records.
Results presentation
We will be presenting our results during the following conferences:
Mini-symposium Computational toxicology and pharmacology - in silico drug activity and safety assessment (Saturday, July 2, 11:00) during the 8-th European Conference on Mathematical and Theoretical Biology and Annual Meeting of The Society for Mathematical Biology; June 28 - July 2 2011; Krakow, Poland
MAJOR SYSTEM UPGRADE
New Year brings news to the Tox-Portal.net system. Under the Software link you will find free, system independent system designed for the hERG channel inhibition potential assessment. Extended hERG channel inhibition potential database is freely available in the tox-portal.net Repository - after registration. Files (either .xlsx or .ods) contain data gathered from available literature sources.
Supplementary materials for the conference presentation
hERG channel inhibition potential dataset used for the ANN based model development is now freely available in the tox-portal.net Repository - after registration. Files (either .xlsx or .ods) contain ready-to-use dataset.
Results will be presented during the 14th Online World Conference on Soft Computing in Industrial Applications (WSC14) - http://wsc14.science-city.org
New data files in the Repository
hERG channel inhibition potential database is now freely available in the tox-portal.net Repository - after registration. Files (either .xlsx or .ods) containing data gathered from available literature sources.
2nd CONFERENCE
2nd International Workshop - Computational Methods in Pharmaceutical Sciences will be organized in year 2010 in Gdansk, Poland as a part of the XXI Scientific Conference of the Polish Pharmaceutical Society. More detailes and registration form can be found at the official website (www.cpw.edu.pl). Stay updated - visit our webpages regularly!