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How can polydispersity information be integrated in the QSPR modeling of mechanical properties?
(Taylor & Francis, 2022-01)
Polymer informatics is an emerging discipline that has benefited from the strong development that data science has experienced over the last decade. In particular, machine learning methods are useful to infer QSPR (Quantitative ...
Predictive QSPR study of the dissociation constants of diverse pharmaceutical compounds
(Wiley Blackwell Publishing, Inc, 2010-11)
The objective of the article was to perform a predictive analysis, based on quantitative structure-property relationships, of the dissociation constants (pKa) of different medicinal compounds (e.g., salicylic acid, salbutamol, ...
Immobilized Artificial Membrane Chromatography: Quantitative Structure-Retention Relationships of Structurally Diverse Drugs
(American Chemical Society, 2003-11)
The Chromatographic capacity factors (log k′) for 32 structurally diverse drugs were determined by high performance liquid chromatography (HPLC) on a stationary phase composed of phospholipids, the socalled immobilized ...
Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
(Royal Society of Chemistry, 2019-07)
The nature of the hydrogen bond, HB, as such is still unknown, though a few of its most fundamental features has been uncovered during the last few decades. At the moment, it is possible to obtain reliable results for only ...
La Aplicación de la Teoría QSAR/QSPR en la Predicción de Actividades Biológicas y Propiedades Fisicoquímicas
(Sociedad Científica Argentina, 2012-03)
En esta serie de trabajos se propone ofrecer una descripción panorámica acerca de los actuales empleos de la Teoría de las Relaciones Cuantitativas de Estructra Actividad (Propiedad) (QSAR/QSPR) para predecir actividades ...
QSAR analysis for the inhibition of the mutagenic activity by anthocyanin derivatives
(IGI Global, 2020-10)
Flavonoid compounds modulate the cytochrome P450 3A4 enzyme activity and inhibit the mutagenic activity of mammalian cells, preventing carcinogen activation and cellular DNA damage. In this work, the quantitative ...
Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations
(Elsevier Science, 2020-01)
The experimental FT-IR and FT-Raman spectra in the solid state have been employed to vibrationally characterize the potent insecticide dichlorodiphenyltrichloroethane (4′,4′-DDT). The complete vibrational assignments of ...
Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations
(Elsevier Science, 2020-01)
The experimental FT-IR and FT-Raman spectra in the solid state have been employed to vibrationally characterize the potent insecticide dichlorodiphenyltrichloroethane (4′,4′-DDT). The complete vibrational assignments of ...
Amino acid profiles and quantitative structure-property relationships for malts and beers
(Elsevier Science, 2010-05)
Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, ...
Structural study and vibrational assignments of FT-IR and FT-Raman spectra of powerful pesticide 2,4’-DDT. Its comparison with 4,4’-DDT
(Elsevier Science, 2021-03-15)
In this work, the S(+) and R(-) forms of powerful pesticide 2,4’-DDT have been experimentally characterized by using the experimental FT-IR and FT-Raman spectra in the solid phase accomplished with calculations derived ...