Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons

dc.creatorTueros, Matías Jorge
dc.creatorCastro, Eduardo Alberto
dc.creatorToropov, Andrey A.
dc.date2001
dc.date2022-02-21T12:33:39Z
dc.date.accessioned2023-07-15T04:39:31Z
dc.date.available2023-07-15T04:39:31Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/131361
dc.identifierissn:1610-2940
dc.identifierissn:0948-5023
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7470395
dc.descriptionMaximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.
dc.descriptionCentro de Química Inorgánica
dc.formatapplication/pdf
dc.format178-183
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectDetour matrix
dc.subjectHydrophobicity
dc.subjectTopological indices
dc.subjectPolyaromatic hydrocarbons
dc.subjectQSAR/QSPR theory
dc.titleMaximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
dc.typeArticulo
dc.typeArticulo


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