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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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Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.
Published:
Geven Piir, Sulev Sild
(
2017-05-18
)
Toxicokinetics
Regression
Zhang, C.; Feng, L.; Wei, J. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors. Chin. Sci. Bull. 2002, 47, 1270.
Published:
Geven Piir
(
2017-03-23
)
EnvironFate
Regression
Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.
Published:
Geven Piir
(
2017-05-16
)
EcoTox
Regression
Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.
Published:
Vytautas Raškevičius
(
2016-03-01
)
Regression
Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.
Published:
Geven Piir
(
2016-02-01
)
PhysChem
Regression
Abramowitz, R.; Yalkowsky, S.H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 9, 942–947.
Published:
Villu Ruusmann
(
2012-05-14
)
PhysChem
Regression
Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.
Published:
Alfonso T. Garcia-Sosa
(
2015-03-17
)
HumanHealth
Classification
Austin, T.J.; Eadsforth, C.V. Development of a chronic fish toxicity model for predicting sub-lethal NOEC values for non-polar narcotics. SAR QSAR Environ. Res. 2014, 25, 147–160.
Published:
Iiris Kahn
(
2015-03-31
)
EcoTox
Regression
QMRF
Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals. SAR QSAR Environ. Res. 2008, 19, 655–668.
Published:
Iiris Kahn
(
2015-10-17
)
EnvironFate
Regression
Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.
Published:
Alfonso T. Garcia-Sosa
(
2015-09-25
)
HumanHealth
Regression
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