title: Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
abstract: 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.
authors.affiliation: eADMET GmbH, Ingolstädter Landstraße 1, 85764, Neuherberg, Germany.
authors.forename: Iurii
authors.initials: I
authors.lastname: Sushko
authors.forename: Sergii
authors.initials: S
authors.lastname: Novotarskyi
authors.forename: Robert
authors.initials: R
authors.lastname: Körner
authors.forename: Anil Kumar
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authors.lastname: Pandey
authors.forename: Matthias
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authors.lastname: Rupp
authors.forename: Wolfram
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authors.lastname: Tanchuk
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authors.lastname: Todeschini
authors.forename: Alexandre
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authors.lastname: Varnek
authors.forename: Gilles
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authors.lastname: Marcou
authors.forename: Peter
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authors.lastname: Ertl
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authors.lastname: Potemkin
authors.forename: Maria
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authors.lastname: Grishina
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authors.lastname: Gasteiger
authors.forename: Christof
authors.initials: C
authors.lastname: Schwab
authors.forename: Igor I
authors.initials: II
authors.lastname: Baskin
authors.forename: Vladimir A
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authors.lastname: Palyulin
authors.forename: Eugene V
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authors.lastname: Radchenko
authors.forename: William J
authors.initials: WJ
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authors.forename: Vladyslav
authors.initials: V
authors.lastname: Kholodovych
authors.forename: Dmitriy
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authors.lastname: Chekmarev
authors.forename: Artem
authors.initials: A
authors.lastname: Cherkasov
authors.forename: Joao
authors.initials: J
authors.lastname: Aires-de-Sousa
authors.forename: Qing-You
authors.initials: QY
authors.lastname: Zhang
authors.forename: Andreas
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authors.lastname: Bender
authors.forename: Florian
authors.initials: F
authors.lastname: Nigsch
authors.forename: Luc
authors.initials: L
authors.lastname: Patiny
authors.forename: Antony
authors.initials: A
authors.lastname: Williams
authors.forename: Valery
authors.initials: V
authors.lastname: Tkachenko
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
mesh_terms: D016208:Databases, Factual; D033181:Information Dissemination; D019451:Information Management; D020407:Internet; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D014584:User-Computer Interface