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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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Roberts, D. W.; Aptula, A. O.; Patlewicz, G. Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chem. Res. Toxicol. 2006, 19, 9, 1228–1233.
Published:
Iiris Kahn
(
2014-11-10
)
HumanHealth
Regression
QMRF
Langeron, J.; Blondel, A.; Sayen, S.; Hénon, E.; Couderchet, M.; Guillon, E. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ. Sci. Pollut. Res. 2014, 21, 9727–9741.
Published:
Geven Piir, Sulev Sild
(
2017-05-04
)
EnvironFate
Regression
Franke, R.; Gruska, A.; Giuliani, A.; Benigni, R. Prediction of rodent carcinogenicity of aromatic amines: a quantitative structure-activity relationships model. Carcinogenesis 2001, 22, 1561–1571.
Published:
Alfonso T. Garcia-Sosa
(
2015-03-23
)
HumanHealth
Regression
QMRF
Bhhatarai, B.; Gramatica, P. Per- and Polyfluoro Toxicity (LC 50 Inhalation) Study in Rat and Mouse Using QSAR Modeling. Chem. Res. Toxicol. 2010, 23, 528–539.
Published:
Alfonso T. Garcia-Sosa
(
2016-03-15
)
HumanHealth
Regression
Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.
Published:
Iiris Kahn
(
2014-04-07
)
Regression
QMRF
Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.
Published:
Vytautas Raškevičius
(
2016-02-26
)
Regression
Kim, S.-J.; Lee, H.; Kwon, J.-H. Measurement of partition coefficients for selected polycyclic aromatic hydrocarbons between isolated plant cuticles and water. Sci. Total Environ. 2014, 494-495, 113–118.
Published:
Geven Piir
(
2017-05-03
)
EnvironFate
Regression
Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure. J. Hazard. Mater. 2009, 169, 217–220.
Published:
Geven Piir, Sulev Sild
(
2017-05-11
)
PhysChem
Regression
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
Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.
Published:
Geven Piir
(
2020-02-18
)
HumanHealth
Regression
QMRF
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