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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 Belgrade, Department of Pharmaceutical Chemistry, Faculty of Pharmacy (Serbia)
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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Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.
Published:
Alfonso T. Garcia-Sosa
(
2015-03-29
)
HumanHealth
Regression
Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.
Published:
Geven Piir
(
2014-03-27
)
EcoTox
Regression
Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Published:
Iiris Kahn
(
2015-01-27
)
EnvironFate
Regression
QMRF
Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.
Published:
Villu Ruusmann
(
2012-05-23
)
Regression
Liu, S.; Cai, S.; Cao, C.; Li, Z. Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes. J. Chem. Inf. Model. 2000, 40, 6, 1337–1348.
Published:
Geven Piir
(
2014-10-30
)
PhysChem
Regression
Böhme, A.; Thaens, D.; Schramm, F.; Paschke, A.; Schüürmann, G. Thiol Reactivity and Its Impact on the Ciliate Toxicity of α,β-Unsaturated Aldehydes, Ketones, and Esters. Chem. Res. Toxicol. 2010, 23, 12, 1905–1912.
Published:
Villu Ruusmann
(
2012-05-23
)
Dataset
Netzeva, T.I.; Schultz, T.W.; Aptula, A.O.; Cronin, M.T.D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 4, 265–283.
Published:
Villu Ruusmann
(
2012-05-23
)
Dataset
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
Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Published:
Mare Oja, Sulev Sild, Geven Piir, Uko Maran
(
2022-10-12
)
PhysChem
Regression
PredictFromStructure
Aptula, A.O.; Roberts, D.W.; Cronin, M.T.D.; Schultz, T.W. Chemistry-Toxicity Relationships for the Effects of Di- and Trihydroxybenzenes to Tetrahymena pyriformis. Chem. Res. Toxicol. 2005, 18, 5, 844–854.
Published:
Villu Ruusmann
(
2012-05-23
)
Regression
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