Documentos de Toropov A.A. | REDI

Regresar

Mostrando 4 resultados de: 4

Filtros aplicados

Palabras Claves: "Monte Carlo method"

Subtipo de publicación

Publisher

Chemometrics and Intelligent Laboratory Systems(1)

Journal of Mathematical Chemistry(1)

Molecular Informatics(1)

Structural Chemistry(1)

Área temáticas

Química orgánica(2)

Tecnología de otros productos orgánicos(2)

Análisis numérico(1)

Funcionamiento de bibliotecas y archivos(1)

Área de conocimiento

Ciencia de materiales(1)

Cromatografía de gases(1)

Química ambiental(1)

Objetivos de Desarrollo Sostenible

ODS 14: Vida submarina(2)

ODS 15: Vida de ecosistemas terrestres(2)

ODS 3: Salud y bienestar(2)

ODS 6: Agua limpia y saneamiento(2)

ODS 9: Industria, innovación e infraestructura(2)

Año de Publicación

Origen

Palabras Claves

CORAL software(4)

Index of ideality of correlation(2)

Bioconcentration Factor(1)

Fathead minnow(1)

Molecular descriptors(1)

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.

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.

QSPR studies on refractive indices of structurally heterogeneous polymers

Abstract: We developed a predictive Quantitative Structure-Property Relationship (QSPR) for the refractive ind

Palabras claves:

CORAL software, graph theory, Monte Carlo method, polymer, QSPR Theory, Refractive index

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

The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments

Abstract: Recently, the retention time of pesticides has been considered an informative indicator of the ecolo

Palabras claves:

CORAL software, Monte Carlo method, Pesticide, QSPR/QSAR, Retention time

Maria Raskova, Ramón Carbö-D̈orca, Raska I., Toropov A.A., Toropova A.P.