TY - JOUR
T1 - Online chemical modeling environment (OCHEM)
T2 - Web platform for data storage, model development and publishing of chemical information
AU - Sushko, Iurii
AU - Novotarskyi, Sergii
AU - Körner, Robert
AU - Pandey, Anil Kumar
AU - Rupp, Matthias
AU - Teetz, Wolfram
AU - Brandmaier, Stefan
AU - Abdelaziz, Ahmed
AU - Prokopenko, Volodymyr V.
AU - Tanchuk, Vsevolod Y.
AU - Todeschini, Roberto
AU - Varnek, Alexandre
AU - Marcou, Gilles
AU - Ertl, Peter
AU - Potemkin, Vladimir
AU - Grishina, Maria
AU - Gasteiger, Johann
AU - Schwab, Christof
AU - Baskin, Igor I.
AU - Palyulin, Vladimir A.
AU - Radchenko, Eugene V.
AU - Welsh, William J.
AU - Kholodovych, Vladyslav
AU - Chekmarev, Dmitriy
AU - Cherkasov, Artem
AU - Aires-De-Sousa, Joao
AU - Zhang, Qing You
AU - Bender, Andreas
AU - Nigsch, Florian
AU - Patiny, Luc
AU - Williams, Antony
AU - Tkachenko, Valery
AU - Tetko, Igor V.
N1 - Funding Information:
Acknowledgments This project was partially supported by GO-Bio BMBF project ‘‘Development of ADME/T methods using Associative Neural Networks: A novel self-learning software for confident ADME/T predictions’’, project number 0313883, DLR German-Ukraine collaboration project UKR 08/006 and MC ITN ‘‘Environmental Chemoinformatics’’ ECO, project number 238701. We thank ChemAxon (http://www.chemaxon.com) for providing the Standardizer, calculator plugins and the molecule depiction tool. We also thank CDK for their chemoinformatics tools as well as the Java and MySQL communities for development of toolkits used in this project. Dr. Vladyslav Kholodovych is a recipient of Alexander von Humboldt Research Fellowship wants to express his gratitude to AvH Foundation for its support in this research.
PY - 2011/6
Y1 - 2011/6
N2 - 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 .
AB - 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 .
KW - Applicability domain
KW - Data sharing
KW - Estimation of accuracy of predictions
KW - Modeling workflow
KW - On-line web platform
KW - Open access
UR - http://www.scopus.com/inward/record.url?scp=80051551297&partnerID=8YFLogxK
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U2 - 10.1007/s10822-011-9440-2
DO - 10.1007/s10822-011-9440-2
M3 - Article
C2 - 21660515
AN - SCOPUS:80051551297
SN - 0920-654X
VL - 25
SP - 533
EP - 554
JO - Journal of Computer-Aided Molecular Design
JF - Journal of Computer-Aided Molecular Design
IS - 6
ER -