Mostrando 10 resultados de: 11
Filtros aplicados
Publisher
Chemometrics and Intelligent Laboratory Systems(1)
Computers and Chemistry(1)
Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry(1)
International Journal of Molecular Sciences(1)
Journal of Theoretical and Computational Chemistry(1)
Área temáticas
Química física(6)
Ciencias de la computación(4)
Química analítica(3)
Química orgánica(3)
Ingeniería y operaciones afines(2)
Área de conocimiento
Ingeniería química(2)
Análisis de datos(1)
Bioquímica(1)
Ciencia de materiales(1)
Optimización matemática(1)
Origen
scopus(11)
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 pbkp_redictive quantitative structure-activity relationshipsPalabras 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: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: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:scopusIndex of Ideality of Correlation: new possibilities to validate QSAR: a case study
ArticleAbstract: New criterion of the pbkp_redictive potential of quantitative structure – property/activity relationPalabras claves:CORAL software, Fathead minnow, Index of ideality of correlation, Monte Carlo method, QSAR, ToxicityAutores:Ramón Carbö-D̈orca, 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: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 modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
ArticleAbstract: Optimization of correlation weights of local graph invariants is an approach to model molecular propPalabras claves:optimization of correlation weights of local graph invariants, QSPR, water solubility of alcoholsAutores:Castro E.A., Nabiev O.M., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusQSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives
Book PartAbstract: In this chapter, the methodology of building up quantitative structure-property/activity relationshiPalabras claves:Autores:Bacelo D.E., Benfenati E., Carotti A., Castro E.A., Leszczynska D., Leszczynski J., Nesmerak K., Nicolotti O., Pablo R. Duchowicz, Rasulev B., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopus