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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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Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.
Published:
Geven Piir
(
2015-04-01
)
PhysChem
Regression
Oliveira, K. M. G.; Takahata, Y. QSAR Modeling of Nucleosides Against Amastigotes of Leishmania donovani Using Logistic Regression and Classification Tree. QSAR Comb. Sci. 2008, 27, 1020–1027.
Published:
Geven Piir
(
2015-09-14
)
Classification
Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.
Published:
Iiris Kahn
(
2015-01-14
)
Toxicokinetics
Regression
Liu, J.; Zhang, X. Comparative toxicity of new halophenolic DBPs in chlorinated saline wastewater effluents against a marine alga: Halophenolic DBPs are generally more toxic than haloaliphatic ones. Water Res. 2014, 65, 64–72.
Published:
Iiris Kahn
(
2015-01-26
)
EcoTox
Regression
Liu, H.; Papa, E.; Gramatica, P. QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles. Chem. Res. Toxicol. 2006, 19, 11, 1540–1548.
Published:
Iiris Kahn
(
2014-11-08
)
HumanHealth
Regression
Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.
Published:
Viira, B., Garcia-Sosa, A. T., Maran, U.
(
2017-06-16
)
Regression
Lu, G.-H.; Yuan, X.; Zhao, Y.-H. QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus). Chemosphere 2001, 44, 437–440.
Published:
Iiris Kahn
(
2015-03-31
)
EcoTox
Regression
Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160.
Published:
Geven Piir
(
2015-09-09
)
Regression
Martin, D.; Maran, U.; Sild, S.; Karelson, M. QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. J. Phys. Chem. B 2007, 111, 33, 9853-9857.
Published:
Geven Piir
(
2014-10-10
)
Regression
Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.
Published:
Geven Piir
(
2014-12-12
)
PhysChem
Regression
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