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EURL ECVAM – European Union Reference Laboratory for Alternatives to Animal Testing, Joint Research Centre (Italy)
Ineris - Institut national de l’environnement industriel et des risques (France)
Liverpool John Moores University, Chemoinformatics Research Group (England)
National Institute of Chemistry, Theory Department - Laboratory for Cheminformatics (Slovenia)
Open Notebook Science (USA)
Simulations Plus, Inc. (USA)
University of Gdansk, Faculty of Chemistry, Laboratory of Environmental Chemometrics (Poland)
University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy)
University of Tartu, Institute of Chemistry, Molecular Technology (Estonia)
Vilnius University, Institute of Biotechnology (Lithuania)
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Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.
Published:
Geven Piir, Sulev Sild
(
2017-05-11
)
PhysChem
Regression
Zhu, M.; Gu, C.; Cheng, Y.; Ju, X.; Bian, Y.; Yang, X.; Song, Y.; Ye, M.; Wang, F.; Jiang, X. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses. J. Soil. Sediment. 2016, 17, 35–46.
Published:
Sulev Sild
(
2018-06-11
)
EnvironFate
Regression
Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.
Published:
Geven Piir
(
2020-02-18
)
HumanHealth
Regression
QMRF
Benigni, R.; Conti, L.; Crebelli, R.; Rodomonte, A.; Vari’, M. R. Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models. Environ. Mol. Mutagen. 2005, 46, 268–280.
Published:
Geven Piir
(
2020-02-28
)
HumanHealth
Regression
QMRF
Saliner, A. G.; Netzeva, T. I.; Worth, A. P. Prediction of estrogenicity: validation of a classification model. SAR QSAR Environ. Res. 2006, 17, 195–223.
Published:
Geven Piir
(
2020-01-10
)
HumanHealth
Classification
Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.
Published:
Geven Piir
(
2020-03-03
)
HumanHealth
Regression
QMRF
Claeys, L.; Iaccino, F.; Janssen, C. R.; Van Sprang, P.; Verdonck, F. Development and validation of a quantitative structure-activity relationship for chronic narcosis to fish. Environ. Toxicol. Chem. 2013, 32, 2217–2225.
Published:
Geven Piir
(
2020-03-06
)
EcoTox
Regression
QMRF
Käärik, M.; Maran, U.; Arulepp, M.; Perkson, A.; Leis, J. Quantitative nano-structure-property relationships for the nanoporous carbon: Predicting the performance of energy storage materials. ACS Appl. Energy Mater. 2018, 1, 4016-4024
Published:
Uko Maran, Maike Käärik, Mati Arulepp, Anti Perkson, Jaan Leis
(
2018-07-26
)
Regression
Gajewicz, A.; Schaeublin, N.; Rasulev, B.; Hussain, S.; Leszczynska, D.; Puzyn, T.; Leszczynski, J. Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: Hints from nano-QSAR studies. Nanotoxicology 2014, 9, 313–325.
Published:
Geven Piir
(
2020-01-23
)
Regression
Käärik, M.; Arulepp, M.; Käärik, M.; Maran, U.; Leis, J. Characterization and prediction of double-layer capacitance of nanoporous carbon materials using the Quantitative nano-Structure-Property Relationship approach based on experimentally determined porosity descriptors. Carbon 2020, 158, 494-504.
Published:
Maike Käärik, Mati Arulepp, Meelis Käärik, Uko Maran, Jaan Leis
(
2019-11-06
)
Regression
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