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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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Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32
Published:
Villem Aruoja, Maikki Moosus, Anne Kahru, Mariliis Sihtmäe, Uko Maran
(
2013-06-27
)
EcoTox
Regression
DescriptorCalculation
Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.
Published:
Geven Piir
(
2019-09-27
)
PhysChem
Regression
DescriptorCalculation
QMRF
Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.
Published:
Geven Piir, Sulev Sild, Uko Maran
(
2020-07-16
)
HumanHealth
Classification
DescriptorCalculation
Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921.
Published:
Selma Zukic, Uko Maran
(
2020-11-25
)
Regression
DescriptorCalculation
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
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
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.; 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
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
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