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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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Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor L.
Published:
Andrew Lang
(
2012-06-05
)
Regression
DescriptorCalculation
Lang, Andrew SID; Bradley, Jean-Claude Abraham descriptor A.
Published:
Andrew Lang
(
2012-06-05
)
Regression
DescriptorCalculation
Hewitt, M.; Madden, J.C.; Rowe, P.H.; Cronin, M.T.D. Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR QSAR Environ. Res. 2007, 18, 57-76.
Published:
Sam Belfield
(
2024-03-07
)
Toxicokinetics
Regression
Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., W. E.; Maran, U. Machine learning Quantitative Structure-Property Relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons. Int. J. Mol. Sci. 2022, 23, 7534.
Published:
Karl Marti Toots, Sulev Sild, Jaan Leis, Acree Jr., W. E., Uko Maran
(
2022-06-22
)
Regression
DescriptorCalculation
Oja, M.; Sild, S.; Maran, U. Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System. J. Chem. Inf. Model. 2019, 59, 2442-2455.
Published:
Mare Oja, Sulev Sild, Uko Maran
(
2019-02-21
)
Toxicokinetics
Classification
DescriptorCalculation
Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.
Published:
Geven Piir, Sulev Sild, Uko Maran
(
2023-09-14
)
HumanHealth
Classification
DescriptorCalculation
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
DescriptorCalculation
Oja, M.; Maran, U. The permeability of artificial membrane for the wide range of pH in human gastrointestinal tract: experimental measurements and quantitative structure-activity relationship. Mol. Inf. 2015, 34, 493–506.
Published:
Mare Oja, Uko Maran
(
2015-02-26
)
Toxicokinetics
Regression
Kotli, M.; Piir, G.; Maran, U. Pesticide effect on earthworm lethality via interpretable machine learning. Journal of Hazardous Materials 2023
Published:
Mihkel Kotli, Geven Piir, Uko Maran
(
2023-08-18
)
EcoTox
Classification
DescriptorCalculation
Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.
Published:
Mare Oja, Uko Maran
(
2015-08-17
)
Toxicokinetics
Regression
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