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Title

The open-access dataset for insilico cardiotoxicity prediction system

 

Authors

Sebastian Polak1*, Barbara Wisniowska1, Kamil Fijorek2, Anna Glinka1, Milosz Polak1, Aleksander Mendyk3

 

Affiliation

1Unit of Pharmacoepidemiology and Pharmacoeconomics, Jagiellonian University, Medical College, Cracow, Poland, Medyczna 9 Str., 30-688 Kraków, Poland; 2Department of Statistics, Faculty of Management Cracow University of Economics Rakowicka 27 Str., 31-510 Kraków, Poland; 3Department of Pharmaceutical Technology and Biopharmaceutics, Faculty of Pharmacy, Jagiellonian University, Medical College, Cracow, Poland, Medyczna 9 Str., 30-688 Kraków, Poland

 

Email

spolak@cm-uj.krakow.pl; *Corresponding author

 

Article Type

Dataset

 

Phone

(+) 4812 6205 517

 

Fax

(+) 4812 6205 820

 

Date

Received May 05, 2011; Accepted May 09, 2011; Published June 06, 2011

 

Abstract

Drug cardiotoxicity is one of the main reasons of fatal drug related problem events and the subsequent withdrawals. Therefore, its early assessment is a crucial element of the drug development process. For the drug driven hERG inhibition assessment, which is assumed to be the main reason for toxicity, in vitro techniques are used. Gold standards are based on the Patch Clamp method with the use of various cell models but due to its low throughput, insilico models have become more appreciated. To develop a reliable empirical QSAR model, wide dataset containing a variety of cases has to be available. In this article, a freely available for download, set of data is described. It is based on literature peer-reviewed reports and contains hERG inhibition information expressed as IC50 value for 263 molecules described in 642 records. All studies were done with the use of three cell models (XO, CHO, HEK) and other elements describe the electrophysiological settings of the in vitro study. The above mentioned set was used for the successful development of the predictive models.

 

Citation

Polak et al. Bioinformation 6(6): 244-245 (2011)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

Copyright

Publisher

 

Copyright Transfer Agreement

The authors of published articles in Bioinformation automatically transfer the copyright to the publisher upon formal acceptance. However, the authors reserve right to use the information contained in the article for non commercial purposes.

 

License

This is an open-access article, which permits unrestricted use, distribution, and reproduction in any medium, for non-commercial purposes, provided the original author and source are credited.