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Molecular polarization potential as a molecular descriptor to predict biological activity of dioxins and dibenzofurans
dc.contributor.author | Roset Calzada, María Lourdes |
dc.contributor.author | Pérez González, Juan Jesús |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2016-09-05T08:36:47Z |
dc.date.issued | 2016-07-06 |
dc.identifier.citation | Roset, M. Lourdes, Perez, J. Molecular polarization potential as a molecular descriptor to predict biological activity of dioxins and dibenzofurans. "Molecular Informatics", 6 Juliol 2016. |
dc.identifier.issn | 1868-1743 |
dc.identifier.uri | http://hdl.handle.net/2117/89537 |
dc.description.abstract | Molecular interaction potential (MIP) maps are a powerful tool to develop structure-activity relationships of a series of compounds. In the present study we have studied the effect of molecular polarization on the description of the toxicity of a series of dioxins and benzofurans using their MIPs. Specifically, we have used principal component analysis in an exploratory way to understand the common structural features that describe the toxicity of these molecules through the analysis of their MIPs and each of their components, i.e.; molecular electrostatic and polarization potentials. Moreover, we have developed a predictive model using PLS that permits to evaluate the toxicity of compounds belonging to any of the families of compounds studied in the present work on the basis of their molecular electrostatic and interaction potentials. |
dc.language.iso | eng |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.subject.lcsh | Dioxins -- Toxicology |
dc.subject.lcsh | Dibenzofurans -- Toxicology |
dc.subject.other | Molecular polarizability |
dc.subject.other | Polarization potentials |
dc.subject.other | Interaction energy maps |
dc.subject.other | Dioxins and furans toxicity |
dc.subject.other | PLS analysis of toxicity |
dc.subject.other | PCA analysis and toxicity |
dc.title | Molecular polarization potential as a molecular descriptor to predict biological activity of dioxins and dibenzofurans |
dc.type | Article |
dc.subject.lemac | Dioxines |
dc.subject.lemac | Molècules -- Estructura |
dc.contributor.group | Universitat Politècnica de Catalunya. GBMI - Grup de Biotecnologia Molecular i Industrial |
dc.identifier.doi | 10.1002/minf.201600018 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://onlinelibrary.wiley.com/doi/10.1002/minf.201600018/epdf |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 18815246 |
dc.description.version | Preprint |
dc.date.lift | 10000-01-01 |
local.citation.author | Roset, M. Lourdes; Perez, J. |
local.citation.publicationName | Molecular Informatics |
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