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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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EnvironFate
Classification
Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.
Geven Piir, Sulev Sild, Uko Maran
(
2014-07-30
)
HumanHealth
Regression
Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
Alfonso T. Garcia-Sosa
(
2015-04-28
)
EnvironFate
Regression
QMRF
Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.
Iiris Kahn
(
2016-09-05
)
EnvironFate
Regression
Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.
Geven Piir
(
2017-03-17
)
Toxicokinetics
Regression
Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.
Mare Oja, Uko Maran
(
2016-09-14
)
PhysChem
Regression
Thakur, A. QSAR study on benzenesulfonamide ionization constant: physicochemical approach using surface tension. ARKIVOC 2005, 2005, 49-58.
Geven Piir
(
2015-04-01
)
HumanHealth
Regression
Richard, A.M.; Hunter, E.S. Quantitative structure-activity relationships for the developmental toxicity of haloacetic acids in mammalian whole embryo culture. Teratology 1996, 53, 352-360.
Alfonso T. Garcia-Sosa
(
2015-03-17
)
EcoTox
Regression
QMRF
Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.
Iiris Kahn
(
2014-04-08
)
EnvironFate
Regression
QMRF
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.
Iiris Kahn
(
2015-01-27
)
EnvironFate
Regression
Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.
Geven Piir, Sulev Sild
(
2017-05-24
)
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