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Combinatorial Chemistry and High Throughput Screening(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)
Molecular Diversity(1)
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Relación cuantitativa estructura-actividad(4)
Optimización matemática(2)
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ODS 9: Industria, innovación e infraestructura(5)
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scopus(5)
Structure-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 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: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