Documentos de Toropov A.A. | REDI

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Mostrando 5 resultados de: 5

Filtros aplicados

Área temáticas: "Ciencias de la computación"

Subtipo de publicación

Publisher

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)

Área temáticas

Química física(2)

Ingeniería química(1)

Ingeniería y operaciones afines(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(4)

Optimización matemática(2)

Ingeniería química(1)

Material compuesto(1)

Química teórica(1)

Año de Publicación

Origen

Palabras Claves

optimization of correlation weights of local graph invariants(2)

50% Population Growth Inhibition(1)

CORAL software(1)

Correlation Weights of Local Graph Invariants(1)

Maximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons

Abstract: The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indices

Palabras claves:

Castro E.A., Pablo R. Duchowicz, Siñani R.G., Toropov A.A.

QSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes

Abstract: We have obtained the enthalpies of formation from elements of a representative set of 158 coordinati

Palabras claves:

coordination compounds, Enthalpy of formation from elements, Nearest neighboring codes, optimization of correlation weights of local graph invariants, QSPR

Castro E.A., Fernandez F.M., Nazarov A.U., Nesterova A.I., Pablo R. Duchowicz, Toropov A.A.

QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

Abstract: Optimization of correlation weights of local graph invariants is an approach to model molecular prop

Palabras claves:

optimization of correlation weights of local graph invariants, QSPR, water solubility of alcohols

Castro E.A., Nabiev O.M., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.

Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants

Abstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correla

Palabras claves:

50% Population Growth Inhibition, Correlation Weights of Local Graph Invariants, Labeled Hydrogen-Filled Graphs, Quantitative structure-activity relationships (QSAR)

Castro E.A., Pablo R. Duchowicz, Toropov A.A.

The Monte Carlo method based on eclectic data as an efficient tool for pbkp_redictions of endpoints for nanomaterials-two examples of application

Abstract: The theoretical pbkp_redictions of endpoints related to nanomaterials are attractive and more effici

Palabras claves:

CORAL software, Optimal descriptor, Quasi-QSPR/QSAR

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.