DOI: 10.1186/s13321-015-0082-6. QSAR DataBank repository: open and linked qualitative and quantitative structure

QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

10.1186/s13321-015-0082-6

Crossref journal-article

Springer Science and Business Media LLC

Journal of Cheminformatics (297)

Bibliography

Ruusmann, V., Sild, S., & Maran, U. (2015). QSAR DataBank repository: open and linked qualitative and quantitative structureâactivity relationship models. Journal of Cheminformatics, 7(1).

Authors 3

V Ruusmann (first)
S Sild (additional)
U Maran (additional)

References 43 Referenced 63

Worth AP, Van Leeuwen CJ, Hartung T (2004) The prospects for using (Q)SARs in a changing political environment–high expectations and a key role for the european commission’s joint research centre. SAR QSAR Environ Res 15:331–343 (10.1080/10629360412331297371) / SAR QSAR Environ Res by AP Worth (2004)
QSAR DataBank repository. http://qsardb.org . Accessed 12 June 2015
Ruusmann V, Sild S, Maran U (2014) QSAR DataBank—an approach for the digital organization and archiving of QSAR model information. J Cheminf 6:25 (10.1186/1758-2946-6-25) / J Cheminf by V Ruusmann (2014)
DSpace System. http://www.dspace.org/ . Accessed 12 June 2015
European Commission JRC-IHCP QSAR Model Reporting Format Inventory. http://qsardb.jrc.ec.europa.eu/qmrf/ . Accessed 12 June 2015
(Q)SAR Model Reporting Format (QMRF). https://eurl-ecvam.jrc.ec.europa.eu/databases/jrc-qsar-model-database-and-qsar-model-reporting-formats . Accessed 12 June 2015
Example QSAR-s from JRC-IHCP QSAR Model Inventory at QsarDB. http://hdl.handle.net/10967/109 . Accessed 12 June 2015
Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W et al (2011) Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J Comput Aided Mol Des 25:533–554 (10.1007/s10822-011-9440-2) / J Comput Aided Mol Des by I Sushko (2011)
Walker T, Grulke CM, Pozefsky D, Tropsha A (2010) Chembench: a cheminformatics workbench. Bioinformatics 26:3000–3001 (10.1093/bioinformatics/btq556) / Bioinformatics by T Walker (2010)
Jeliazkova N, Jeliazkov V (2011) AMBIT RESTful web services: an implementation of the OpenTox application programming interface. J Cheminf 3:18 (10.1186/1758-2946-3-18) / J Cheminf by N Jeliazkova (2011)
Chemical Activity Predictor—GUSAR. http://cactus.nci.nih.gov/chemical/apps/cap . Accessed 12 June 2015
US EPA (2014) Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC
EPI Suite™ v4.11. http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm . Accessed 12 June 2015
Cheng T, Zhao Y, Li X, Lin F, Xu Y, Zhang X et al (2007) Computation of octanol-water partition coefficients by guiding an additive model with knowledge. J ChemInf Model 47:2140–2148 (10.1021/ci700257y) / J ChemInf Model by T Cheng (2007)
VEGA platform. http://www.vega-qsar.eu/ . Accessed 12 June 2015
UFZ Department of Ecological Chemistry 2014. ChemProp 6.1. http://www.ufz.de/index.php?en=6738 . Accessed 12 June 2015
Patlewicz G, Jeliazkova N, Safford RJ, Worth AP, Aleksiev B (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR QSAR Environ Res 19:495–524 (10.1080/10629360802083871) / SAR QSAR Environ Res by G Patlewicz (2008)
EC-JRC Predictive Toxicology—ToxTree. https://eurl-ecvam.jrc.ec.europa.eu/laboratories-research/predictive_toxicology/qsar_tools/toxtree . Accessed 12 June 2015
Toxtree site. http://toxtree.sourceforge.net . Accessed 12 June 2015
Gramatica P, Cassani S, Chirico N (2014) QSARINS-Chem: insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J Comput Chem 35:1036–1044 (10.1002/jcc.23576) / J Comput Chem by P Gramatica (2014)
OECD QSAR Toolbox. http://www.qsartoolbox.org . Accessed 12 June 2015
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QsarDB Java Reference Implementation. http://github.com/qsardb/qsardb . Accessed 12 June 2015
QsarDB middleware libraries. http://github.com/qsardb/qsardb-common . Accessed 12 June 2015
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Patashnik O (1988) BIBTEXing
Gramatica P, Cassani S, Roy PP, Kovarich S, Yap CW, Papa E (2012) QSAR modeling is not “push a button and find a correlation”: a case study of toxicity of (benzo-)triazoles on algae. Mol Inf 31:817–835 (10.1002/minf.201200075) / Mol Inf by P Gramatica (2012)
Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttmann E, Willighagen E (2003) The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics. J Chem Inf Comput Sci 43:493–500 (10.1021/ci025584y) / J Chem Inf Comput Sci by C Steinbeck (2003)
QsarDB web service API. http://qsardb.org/docs/api . Accessed 12 June 2015
Ruusmann V, Maran U (2013) From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. J Comput Aided Mol Des 27:583–603 (10.1007/s10822-013-9664-4) / J Comput Aided Mol Des by V Ruusmann (2013)
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Dates

Type	When
Created	10 years, 2 months ago (June 24, 2015, 2:32 a.m.)
Deposited	6 years, 2 months ago (June 24, 2019, 6:05 a.m.)
Indexed	3 weeks, 4 days ago (July 30, 2025, 11:35 a.m.)
Issued	10 years, 1 month ago (June 25, 2015)
Published	10 years, 1 month ago (June 25, 2015)
Published Online	10 years, 1 month ago (June 25, 2015)
Published Print	9 years, 8 months ago (Dec. 1, 2015)

Funders 4

European Union FP6 Chemomentum Project
Awards1
1. IST-5-033437
Eesti Teadusfond
Awards1
1. 5805, 7709
Estonian Ministry for Education and Research
Awards1
1. SF0182644Bs04, SF0140031Bs09, IUT34-14
European Union Regional Development Fund
Awards1
1. 3.2.1201.13-0021

BibTeX

@article{Ruusmann_2015, title={QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models}, volume={7}, ISSN={1758-2946}, url={http://dx.doi.org/10.1186/s13321-015-0082-6}, DOI={10.1186/s13321-015-0082-6}, number={1}, journal={Journal of Cheminformatics}, publisher={Springer Science and Business Media LLC}, author={Ruusmann, V and Sild, S and Maran, U}, year={2015}, month=jun }

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