POSTER PRESENTATION Open Access QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM” Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi, Igor V Tetko * From 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany. 6-8 November 2011 ToxCast ™ project, phases I and II, is testing a com- bined total of 960 unique chemicals with more than 650 high-throughput assays. The aim of this database is to use advanced science tools to help understand how human body processes are impacted by exposures to chemicals and helps determine which exposures are most likely to lead to adverse health effects. To better serve this goal and to allow In silico analysis of In vitro assays, we linked the database with an integrated QSAR modeling framework. The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling framework. A user-contributed database contains a set of tools for easy input, search and modification of thou- sands of records. The OCHEM database is based on the wiki principle and focuses primarily on the quality and verifiability of the data. The database is tightly integrated with the modeling framework, which supports all the steps required to create a predictive model: data search, calculation and selection of a vast variety of molecular descriptors, application of machine learning methods, validation, analysis of the model and assess- ment of the applicability domain. Our intention is to make OCHEM a widely used platform to perform the QSPR/QSAR studies online and share it with other users on the Web. By such integration, scientists can model In vitro assays using In silico descriptor packages while making benefit of multi-learning features and automatics applicability domain estimation. http://ochem.eu Published: 1 May 2012 doi:10.1186/1758-2946-4-S1-P62 Cite this article as: Abdelaziz et al.: QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”. Journal of Cheminformatics 2012 4(Suppl 1):P62. Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge. Publish with ChemistryCentral and every scientist can read your work free of charge W. Jeffery Hurst, The Hershey Company. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central yours you keep the copyright Submit your manuscript here: http://www.chemistrycentral.com/manuscript/ Chemoinformatics group, Institute of Bioinformatics & Systems Biology, 85764 Neuherberg, Germany Abdelaziz et al. Journal of Cheminformatics 2012, 4(Suppl 1):P62 http://www.jcheminf.com/content/4/S1/P62 © 2012 Abdelaziz et al; licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

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Page 1: QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

POSTER PRESENTATION Open Access

QSAR modeling for In vitro assays: linkingToxCast™ database to the integrated modelingframework “OCHEM”Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi, Igor V Tetko*

From 7th German Conference on Chemoinformatics: 25 CIC-WorkshopGoslar, Germany. 6-8 November 2011

ToxCast™ project, phases I and II, is testing a com-bined total of 960 unique chemicals with more than 650high-throughput assays. The aim of this database is touse advanced science tools to help understand howhuman body processes are impacted by exposures tochemicals and helps determine which exposures aremost likely to lead to adverse health effects.To better serve this goal and to allow In silico analysis

of In vitro assays, we linked the database with an inte-grated QSAR modeling framework.The Online Chemical Modeling Environment is a

web-based platform that aims to automate and simplifythe typical steps required for QSAR modeling. The plat-form consists of two major subsystems: the database ofexperimental measurements and the modeling frame-work. A user-contributed database contains a set oftools for easy input, search and modification of thou-sands of records. The OCHEM database is based on thewiki principle and focuses primarily on the quality andverifiability of the data. The database is tightly inte-grated with the modeling framework, which supports allthe steps required to create a predictive model: datasearch, calculation and selection of a vast variety ofmolecular descriptors, application of machine learningmethods, validation, analysis of the model and assess-ment of the applicability domain. Our intention is tomake OCHEM a widely used platform to perform theQSPR/QSAR studies online and share it with otherusers on the Web.By such integration, scientists can model In vitro

assays using In silico descriptor packages while making

benefit of multi-learning features and automatics applic-ability domain estimation.http://ochem.eu

Published: 1 May 2012

doi:10.1186/1758-2946-4-S1-P62Cite this article as: Abdelaziz et al.: QSAR modeling for In vitro assays:linking ToxCast™ database to the integrated modeling framework“OCHEM”. Journal of Cheminformatics 2012 4(Suppl 1):P62.

Open access provides opportunities to our colleagues in other parts of the globe, by allowing

anyone to view the content free of charge.

Publish with ChemistryCentral and everyscientist can read your work free of charge

W. Jeffery Hurst, The Hershey Company.

available free of charge to the entire scientific communitypeer reviewed and published immediately upon acceptancecited in PubMed and archived on PubMed Centralyours you keep the copyright

Submit your manuscript here:http://www.chemistrycentral.com/manuscript/Chemoinformatics group, Institute of Bioinformatics & Systems Biology,

85764 Neuherberg, Germany

Abdelaziz et al. Journal of Cheminformatics 2012, 4(Suppl 1):P62http://www.jcheminf.com/content/4/S1/P62

© 2012 Abdelaziz et al; licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the CreativeCommons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, andreproduction in any medium, provided the original work is properly cited.

http://ochem.eu

http://creativecommons.org/licenses/by/2.0