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An improved QSPR modeling of hydrocarbon dipole moments.
ArticleAbstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. APalabras claves:Autores:Castro E.A., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusConformation-independent QSAR on c-Src tyrosine kinase inhibitors
ArticleAbstract: The main idea of this work was to find predictive quantitative structure-activity relationships (QSAPalabras claves:C-Src tyrosine kinase, Multivariable linear regression analysis, Pyrrolo-pyrimidine derivatives, QSAR Theory, Structural descriptorsAutores:Castro E.A., Comelli N.C., Kolacz M., Ortiz E.V., Pablo R. Duchowicz, Toropov A.A., Toropova A.P.Fuentes:scopusImproved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants
ArticleAbstract: Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm ofPalabras claves:Acyclic and aromatic hydrocarbon molecules, entropy, Flexible Molecular Descriptors, Optimized correlation weights of linear graph invariants, QSAR/QSPR TheoryAutores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusEstudio qspr en indices de refraccion de polimeros mediante descriptores flexibles
OtherAbstract:Palabras claves:Autores:Bacelo D.E., Fioressi S.E., Pablo R. Duchowicz, Saavedra L.M., Toropov A.A., Toropova A.P.Fuentes:scopusStructure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants
ArticleAbstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with CorrelaPalabras claves:50% Population Growth Inhibition, Correlation Weights of Local Graph Invariants, Labeled Hydrogen-Filled Graphs, Quantitative structure-activity relationships (QSAR)Autores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusThe Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials-two examples of application
ArticleAbstract: The theoretical predictions of endpoints related to nanomaterials are attractive and more efficientPalabras claves:CORAL software, Optimal descriptor, Quasi-QSPR/QSARAutores:Castro E.A., Kudyshkin V.O., Leszczynska D., Leszczynski J., Nesmerak K., Pablo R. Duchowicz, Raska I., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopusQSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals
ArticleAbstract: We report the results of a calculation of the normal boiling points of a representative set of 200 oPalabras claves:Boiling point, Correlation Weighting of Atomic Orbitals, Flexible Molecular DescriptorsAutores:Castro E.A., Pablo R. Duchowicz, Perez González M., Toropov A.A.Fuentes:scopusQSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes
ArticleAbstract: We have obtained the enthalpies of formation from elements of a representative set of 158 coordinatiPalabras claves:coordination compounds, Enthalpy of formation from elements, Nearest neighboring codes, optimization of correlation weights of local graph invariants, QSPRAutores:Castro E.A., Fernandez F.M., Nazarov A.U., Nesterova A.I., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusQSPR studies on refractive indices of structurally heterogeneous polymers
ArticleAbstract: We developed a predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indPalabras claves:CORAL software, Graph Theory, Monte Carlo method, polymer, QSPR Theory, Refractive indexAutores:Bacelo D.E., Fioressi S.E., Pablo R. Duchowicz, Saavedra L.M., Toropov A.A., Toropova A.P.Fuentes:scopusMaximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons
ArticleAbstract: The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indicesPalabras claves:Autores:Castro E.A., Pablo R. Duchowicz, Siñani R.G., Toropov A.A.Fuentes:scopus