Documentos de Toropov A.A. | REDI

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Filtros aplicados

Objetivos de Desarrollo Sostenible: "ODS 3: Salud y bienestar"

Subtipo de publicación

Publisher

Chemometrics and Intelligent Laboratory Systems(1)

Combinatorial Chemistry and High Throughput Screening(1)

International Journal of Molecular Sciences(1)

Molecular Diversity(1)

Molecular Informatics(1)

Área temáticas

Ciencias de la computación(3)

Química física(2)

Fisiología humana(1)

Funcionamiento de bibliotecas y archivos(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(4)

Optimización matemática(2)

Ingeniería química(1)

Material compuesto(1)

Objetivos de Desarrollo Sostenible

ODS 9: Industria, innovación e infraestructura(5)

ODS 12: Producción y consumo responsables(3)

ODS 6: Agua limpia y saneamiento(2)

ODS 14: Vida submarina(1)

ODS 15: Vida de ecosistemas terrestres(1)

Año de Publicación

Origen

Palabras Claves

CORAL software(3)

Index of ideality of correlation(2)

Monte Carlo method(2)

50% Population Growth Inhibition(1)

Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

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

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

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

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

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

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 predictions of endpoints for nanomaterials-two examples of application

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

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.

The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor

Abstract: We establish a QSPR analysis for the bioconcentration factor of 851 heterogeneous structural compoun

Palabras claves:

Bioconcentration Factor, CORAL software, Index of ideality of correlation, Molecular descriptors, Monte Carlo method, QSPR, Replacement method

Castro E.A., Pablo R. Duchowicz, Saavedra L.M., Toropov A.A., Toropova A.P.

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.