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Online Chemical Modeling Environment (OCHEM): Web Platform for Data Storage, Model Development and Publishing of Chemical Information

Tetko, Igor V and Sushko, Iurii and Gasteiger, Johann and Todeschini, Roberto and Ertl, Peter (2011) Online Chemical Modeling Environment (OCHEM): Web Platform for Data Storage, Model Development and Publishing of Chemical Information. Journal of Computer Aided Molecular Design, 25 (6). pp. 533-554. ISSN 0920-654X

Abstract

The Online Chemical Modeling Environment is a unique platform on the Web 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. The database is user-contributed and contains a set of tools for easy input, search and modification of thousands of records. The OCHEM database is based on the wiki principle and focuses on data quality and verification. 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 assessment of the applicability domain.
Our intention is to make OCHEM an ultimate platform to perform the QSPR/QSAR studies online and share it with other users on the Web. The OCHEM is free for the web users and it is available online at http://ochem.eu

Item Type: Article
Additional Information: author can archive post-print (ie final draft post-refereeing); Publisher's version/PDF cannot be used The article describes an open web-based cheminformatics system developed at the Helmholz Institute at Munich which will be available for the entire Internet community. I provided some cheminformatics expertise and help with molecule structure input.
Keywords: cheminformatics
Date Deposited: 13 Oct 2015 13:16
Last Modified: 13 Oct 2015 13:16
URI: https://oak.novartis.com/id/eprint/3085

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