KOPS - The Institutional Repository of the University of Konstanz

Online chemical modeling environment (OCHEM) : web platform for data storage, model development and publishing of chemical information

Online chemical modeling environment (OCHEM) : web platform for data storage, model development and publishing of chemical information

Cite This

Files in this item

Checksum: MD5:1faa44b4e4e0094f6f53c5703933fa16

SUSHKO, Iurii, Sergii NOVOTARSKYI, Robert KÖRNER, Anil Kumar PANDEY, Matthias RUPP, Wolfram TEETZ, Stefan BRANDMAIER, Ahmed ABDELAZIZ, Volodymyr V. PROKOPENKO, Igor V. TETKO, 2011. Online chemical modeling environment (OCHEM) : web platform for data storage, model development and publishing of chemical information. In: Journal of Computer-Aided Molecular Design. Springer. 25(6), pp. 533-554. ISSN 0920-654X. eISSN 1573-4951. Available under: doi: 10.1007/s10822-011-9440-2

@article{Sushko2011-06Onlin-53624, title={Online chemical modeling environment (OCHEM) : web platform for data storage, model development and publishing of chemical information}, year={2011}, doi={10.1007/s10822-011-9440-2}, number={6}, volume={25}, issn={0920-654X}, journal={Journal of Computer-Aided Molecular Design}, pages={533--554}, author={Sushko, Iurii and Novotarskyi, Sergii and Körner, Robert and Pandey, Anil Kumar and Rupp, Matthias and Teetz, Wolfram and Brandmaier, Stefan and Abdelaziz, Ahmed and Prokopenko, Volodymyr V. and Tetko, Igor V.} }

<rdf:RDF xmlns:dcterms="http://purl.org/dc/terms/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bibo="http://purl.org/ontology/bibo/" xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:void="http://rdfs.org/ns/void#" xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > <rdf:Description rdf:about="https://kops.uni-konstanz.de/rdf/resource/123456789/53624"> <dc:contributor>Brandmaier, Stefan</dc:contributor> <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/53624/1/Sushko_2-1ovwzf9haf6v05.pdf"/> <dcterms:abstract xml:lang="eng">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 thousands 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 assessment of the applicability domain. As compared to other similar systems, OCHEM is not intended to re-implement the existing tools or models but rather to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community. 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. The ultimate goal of OCHEM is collecting all possible chemoinformatics tools within one simple, reliable and user-friendly resource. The OCHEM is free for web users and it is available online at http://www.ochem.eu.</dcterms:abstract> <dc:contributor>Teetz, Wolfram</dc:contributor> <dc:creator>Körner, Robert</dc:creator> <dc:creator>Sushko, Iurii</dc:creator> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-05-07T12:23:17Z</dc:date> <dc:creator>Brandmaier, Stefan</dc:creator> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:creator>Prokopenko, Volodymyr V.</dc:creator> <dc:rights>terms-of-use</dc:rights> <dc:contributor>Sushko, Iurii</dc:contributor> <dc:creator>Rupp, Matthias</dc:creator> <dc:contributor>Novotarskyi, Sergii</dc:contributor> <dcterms:title>Online chemical modeling environment (OCHEM) : web platform for data storage, model development and publishing of chemical information</dcterms:title> <dcterms:issued>2011-06</dcterms:issued> <dc:contributor>Prokopenko, Volodymyr V.</dc:contributor> <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/36"/> <dc:language>eng</dc:language> <dc:creator>Novotarskyi, Sergii</dc:creator> <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/53624"/> <dc:creator>Teetz, Wolfram</dc:creator> <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/36"/> <dc:creator>Tetko, Igor V.</dc:creator> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-05-07T12:23:17Z</dcterms:available> <dc:creator>Abdelaziz, Ahmed</dc:creator> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dc:creator>Pandey, Anil Kumar</dc:creator> <dc:contributor>Tetko, Igor V.</dc:contributor> <dc:contributor>Körner, Robert</dc:contributor> <dc:contributor>Pandey, Anil Kumar</dc:contributor> <dc:contributor>Abdelaziz, Ahmed</dc:contributor> <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/53624/1/Sushko_2-1ovwzf9haf6v05.pdf"/> <dc:contributor>Rupp, Matthias</dc:contributor> <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/> </rdf:Description> </rdf:RDF>

Downloads since May 7, 2021 (Information about access statistics)

Sushko_2-1ovwzf9haf6v05.pdf 30

This item appears in the following Collection(s)

Search KOPS


Browse

My Account