Insubria QSAR PaDEL-Descriptor model for prediction of Endocrine Disruptors Chemicals (EDC) Estrogen Receptor (ER)-binding affinity
نویسنده
چکیده
Insubria QSAR PaDEL-Descriptor model for prediction of Endocrine Disruptors Chemicals (EDC) Estrogen Receptor (ER)-binding affinity. 1.2.Other related models: J.Li and P.Gramatica. The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders, Mol. Divers. 14, 2010, pp 687-696. [8] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A software to calculate molecular descriptors and fingerprints http://padel.nus.edu.sg/software/padeldescriptor/index.html [2]QSARINS 1.2 Software for the development, analysis and validation of QSAR MLR models [email protected] www.qsar.it
منابع مشابه
QSAR prioritization of chemical inventories for endocrine disruptor testing*
Binding affinity between chemicals and the estrogen receptor (ER) serves as an indicator of the potential to cause endocrine disruption through this receptor-mediated endocrine pathway. Estimating ER-binding affinity is, therefore, one strategic approach to reducing the costs of screening chemicals for potential risks of endocrine disruption. While measuring ER binding with in vitro assays may ...
متن کاملInsubria QSAR PaDEL-Descriptor model for prediction of Esters toxicity in Daphnia magna
Insubria QSAR PaDEL-Descriptor model for prediction of Esters toxicity in Daphnia magna 1.2.Other related models: E.Papa, F. Battaini, P.Gramatica. Ranking of aquatic toxicity of esters modelled by QSAR, Chemosphere (58), 2005, 559-570.[9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A software to calculate molecular descriptors and fingerprints http://padel.nus.edu.sg/software/padel...
متن کاملQuantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species.
The recognition of adverse effects due to environmental endocrine disruptors in humans and wildlife has focused attention on the need for predictive tools to select the most likely estrogenic chemicals from a very large number of chemicals for subsequent screening and/or testing for potential environmental toxicity. A three-dimensional quantitative structure-activity relationship (QSAR) model u...
متن کاملInsubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers
Insubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [10] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...
متن کاملInsubria QSPR PaDEL-Descriptor model for Vapor Pressure prediction of Polybrominated Diphenyl Ethers
Insubria QSPR PaDEL-Descriptor model for Vapor Pressure prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...
متن کامل