Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Iurii Sushko
1, 2
,
Sergii Novotarskyi
1, 2
,
Robert Körner
1, 2
,
Anil Kumar Pandey
2
,
Matthias Rupp
2
,
Wolfram Teetz
1, 2
,
Stefan Brandmaier
2
,
Ahmed Abdelaziz
1, 2
,
Volodymyr V Prokopenko
3
,
Vsevolod Y Tanchuk
3
,
Roberto Todeschini
4
,
ALEXANDRE VARNEK
5
,
Gilles Marcou
5
,
Peter Ertl
6
,
Vladimir Potemkin
7
,
Maria Grishina
7
,
Johann Gasteiger
8
,
Christof Schwab
8
,
Igor I Baskin
9
,
Vladimir A. Palyulin
9
,
Eugene V Radchenko
9
,
William J. Welsh
10
,
Vladyslav Kholodovych
10
,
Dmitriy Chekmarev
10
,
ARTEM CHERKASOV
11
,
João Aires De Sousa
12
,
Qing-you ZHANG
13
,
Andreas Bender
14
,
Florian Nigsch
15
,
Luc Patiny
16
,
Antony Williams
17
,
Valery Tkachenko
17
,
Igor V. Tetko
1, 2
1
eADMET GmbH, Neuherberg, Germany
|
3
Institute of Bioorganic & Petrochemistry, Kiev, Ukraine
|
6
Novartis Institutes For BioMedical Research, Basel, Switzerland
|
8
Molecular Networks GmbH, Erlangen, Germany
|
10
Department of Pharmacology and Environmental Bioinformatics and Computational Toxicology Center (ebCTC), University of Medicine and Dentistry of New Jersey (UMDNJ)-Robert Wood Johnson Medical School, Piscataway, USA
|
11
12
14
15
Novartis Institutes for Biomedical Research, Inc., Cambridge, USA
|
17
Royal Society of Chemistry, Wake Forest, USA
|
Publication type: Journal Article
Publication date: 2011-06-09
scimago Q2
wos Q2
SJR: 0.576
CiteScore: 7.0
Impact factor: 3.1
ISSN: 0920654X, 15734951
PubMed ID:
21660515
Drug Discovery
Physical and Theoretical Chemistry
Computer Science Applications
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 .
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Total citations:
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Citations from 2025:
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(17.12%)
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Sushko I. et al. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information // Journal of Computer-Aided Molecular Design. 2011. Vol. 25. No. 6. pp. 533-554.
GOST all authors (up to 50)
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Sushko I., Novotarskyi S., Körner R., Pandey A. K., Rupp M., Teetz W., Brandmaier S., Abdelaziz A., Prokopenko V. V., Tanchuk V. Y., Todeschini R., VARNEK A., Marcou G., Ertl P., Potemkin V., Grishina M., Gasteiger J., Schwab C., Baskin I. I., Palyulin V. A., Radchenko E. V., Welsh W. J., Kholodovych V., Chekmarev D., CHERKASOV A., Aires De Sousa J., ZHANG Q., Bender A., Nigsch F., Patiny L., Williams A., Tkachenko V., Tetko I. V. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information // Journal of Computer-Aided Molecular Design. 2011. Vol. 25. No. 6. pp. 533-554.
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RIS
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TY - JOUR
DO - 10.1007/s10822-011-9440-2
UR - https://doi.org/10.1007/s10822-011-9440-2
TI - Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
T2 - Journal of Computer-Aided Molecular Design
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, João
AU - ZHANG, Qing-you
AU - Bender, Andreas
AU - Nigsch, Florian
AU - Patiny, Luc
AU - Williams, Antony
AU - Tkachenko, Valery
AU - Tetko, Igor V.
PY - 2011
DA - 2011/06/09
PB - Springer Nature
SP - 533-554
IS - 6
VL - 25
PMID - 21660515
SN - 0920-654X
SN - 1573-4951
ER -
Cite this
BibTex (up to 50 authors)
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@article{2011_Sushko,
author = {Iurii Sushko and Sergii Novotarskyi and Robert Körner and Anil Kumar Pandey and Matthias Rupp and Wolfram Teetz and Stefan Brandmaier and Ahmed Abdelaziz and Volodymyr V Prokopenko and Vsevolod Y Tanchuk and Roberto Todeschini and ALEXANDRE VARNEK and Gilles Marcou and Peter Ertl and Vladimir Potemkin and Maria Grishina and Johann Gasteiger and Christof Schwab and Igor I Baskin and Vladimir A. Palyulin and Eugene V Radchenko and William J. Welsh and Vladyslav Kholodovych and Dmitriy Chekmarev and ARTEM CHERKASOV and João Aires De Sousa and Qing-you ZHANG and Andreas Bender and Florian Nigsch and Luc Patiny and Antony Williams and Valery Tkachenko and Igor V. Tetko},
title = {Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information},
journal = {Journal of Computer-Aided Molecular Design},
year = {2011},
volume = {25},
publisher = {Springer Nature},
month = {jun},
url = {https://doi.org/10.1007/s10822-011-9440-2},
number = {6},
pages = {533--554},
doi = {10.1007/s10822-011-9440-2}
}
Cite this
MLA
Copy
Sushko, Iurii, et al. “Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.” Journal of Computer-Aided Molecular Design, vol. 25, no. 6, Jun. 2011, pp. 533-554. https://doi.org/10.1007/s10822-011-9440-2.