Documentos de Toropov A.A.

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Mostrando 10 resultados de: 13

An improved QSPR modeling of hydrocarbon dipole moments.

Article

Abstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A

Palabras claves:

Autores:

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

Fuentes:

scopus

Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

Article

Abstract: The main idea of this work was to find predictive quantitative structure-activity relationships (QSA

Palabras claves:

C-Src tyrosine kinase, Multivariable linear regression analysis, Pyrrolo-pyrimidine derivatives, QSAR Theory, Structural descriptors

Autores:

Castro E.A., Comelli N.C., Kolacz M., Ortiz E.V., Pablo R. Duchowicz, Toropov A.A., Toropova A.P.

Fuentes:

scopus

Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

Article

Abstract: Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of

Palabras claves:

Acyclic and aromatic hydrocarbon molecules, entropy, Flexible Molecular Descriptors, Optimized correlation weights of linear graph invariants, QSAR/QSPR Theory

Autores:

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

Fuentes:

scopus

Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

Article

Abstract: New criterion of the predictive potential of quantitative structure – property/activity relations (Q

Palabras claves:

CORAL software, Fathead minnow, Index of ideality of correlation, Monte Carlo method, QSAR, Toxicity

Autores:

Ramón Carbö-D̈orca, Toropov A.A., Toropova A.P.

Fuentes:

scopus

Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

Bacelo D.E., Fioressi S.E., Pablo R. Duchowicz, Saavedra L.M., Toropov A.A., Toropova A.P.

Fuentes:

scopus

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

Article

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)

Autores:

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

Fuentes:

scopus

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

Article

Abstract: The theoretical predictions of endpoints related to nanomaterials are attractive and more efficient

Palabras claves:

CORAL software, Optimal descriptor, Quasi-QSPR/QSAR

Autores:

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:

scopus

QSPR 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

Article

Abstract: We report the results of a calculation of the normal boiling points of a representative set of 200 o

Palabras claves:

Boiling point, Correlation Weighting of Atomic Orbitals, Flexible Molecular Descriptors

Autores:

Castro E.A., Pablo R. Duchowicz, Perez González M., Toropov A.A.

Fuentes:

scopus

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

Article

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

Autores:

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

Fuentes:

scopus

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

Article

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

Autores:

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

Fuentes:

scopus

Mostrando 10 resultados de: 13

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Palabras Claves

An improved QSPR modeling of hydrocarbon dipole moments.

Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

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

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

QSPR 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

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

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