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Molecular descriptors

Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

... The comparison of the different theoretical results tell us that regressions based on first order equation is good enough and results do no improve in a meaningful way when using higher order relationships. The average ...

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Maximum topological distances based indices as molecular descriptors for QSPR . 4. Modeling the enthalpy of formation of hydrocarbons from elements

Maximum topological distances based indices as molecular descriptors for QSPR . 4. Modeling the enthalpy of formation of hydrocarbons from elements

... of molecular structure is realized by means of various matri- ces, polynomials, spectra, spectral moments, sequences counting distances, paths and ...the molecular topology, namely the adjacency, the ...

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Métodos de selección óptima de descriptores moleculares para la clasificación de la actividad antimicrobiana y el diseño de nuevos péptidosMethods for Optimal Selection of Molecular Descriptors for Antimicrobial Activity Classification and Design of New P

Métodos de selección óptima de descriptores moleculares para la clasificación de la actividad antimicrobiana y el diseño de nuevos péptidosMethods for Optimal Selection of Molecular Descriptors for Antimicrobial Activity Classification and Design of New Peptid

... representación molecular (Hilpert et ...masa molecular y conteo de átomos), estos dependen únicamente de la composición molecular del ...grafo molecular (por ejemplo, el índice de ...geometría ...

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Nucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix" . Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region

Nucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix" . Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region

... computer-aided molecular design scheme TOMOCOMD (acronym of TOpological MOlecular COMputer ...stochastic molecular descriptors, such as quadratic and linear indices; defined by analogy with ...

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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 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

... of molecular descriptors and besides they can be highly interrelated, this leads to a nasty situation which is termed the nightmare of the regression ...of descriptors, as well as ambiguities of the ...

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TítuloMIANN models in medicinal, physical and organic chemistry

TítuloMIANN models in medicinal, physical and organic chemistry

... In a more recent work [122], the scientists combined the MARCH-INSIDE method with the DRAGON software to create 2D MI-DRAGON, a new predictor for DPIs. The MARCH-INSIDE (MI) software was used to calculate 3D structural ...

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TítuloPrediction of high anti angiogenic activity peptides in silico using a generalized linear model and feature selection

TítuloPrediction of high anti angiogenic activity peptides in silico using a generalized linear model and feature selection

... of molecular descriptors that refer to sequences formed by three amino acids, which has never been ...different descriptors, increasing the molecular information in a unique ...

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TítuloImprovement of epitope prediction using peptide sequence descriptors and machine learning

TítuloImprovement of epitope prediction using peptide sequence descriptors and machine learning

... chemical descriptors, and choose a suitable model to predict the biological function of ...The molecular information about a peptide could be its 3D structure or its simple amino acid ...its ...

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TítuloEvolutionary computation and QSAR research

TítuloEvolutionary computation and QSAR research

... The virtual screening for new molecules with a specific pharmacokinetic activity is the first step in the drug design industry. This computational predictions help to avoid high cost and time-consuming experiments. The ...

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

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

... the molecular descriptors chosen in the present study, the best OCWLI model of toxicity is that one base on the Randic valence shells of second range ...

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Enhancing low-level features with mid-level cues

Enhancing low-level features with mid-level cues

... region descriptors, but recent advances show that kernels based on heat diffu- sion geometry can effectively describe local features of deforming surfaces, which has been applied to images with the DaLI descriptor ...

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Café molecular

Café molecular

... Café Molecular S.A.C contara con 2 pisos, donde encontramos en el primer piso el área de producción y almacén, un baño (hombre y mujer), en un espació separado encontramos todo con respecto a la fabricación de los ...

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Las moléculas de la melancolía

Las moléculas de la melancolía

... Pero lo más importante es que la biología molecular abrió una puerta insospechable hasta hace poco tiempo en el estudio de la patología molecular de la melancolía.. La búsqueda que inici[r] ...

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Revisin de libros y revistas

Revisin de libros y revistas

... epidemiología molecular de la lepra afronta una serie de retos como que la presencia de bacilos sólo se en- cuentra en un subgrupo de pacientes, la necesidad de analizar DNA de las muestras clínicas y la ...

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BLOQUE4Losmicroorganismos

BLOQUE4Losmicroorganismos

... oxígeno molecular son llamados ...oxígenos molecular para vivir, y los aeróbicos facultativos los cuales utilizan el oxígeno molecular cuando está presente, pero en su ausencia continúan su ...

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8. MUTACIONES E INGENIERÍA GENÉTICA

8. MUTACIONES E INGENIERÍA GENÉTICA

... Extracción de células mamarias Extracció n del núcleo Cultivo de células mamarias Fusión de células Reactivación de genes mediante corriente eléctrica Desarrollo del embrión Imp[r] ...

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ACTIVIDADES TEMA 7

ACTIVIDADES TEMA 7

... 40. En relación con la figura adjunta, responde las siguientes cuestiones: a) ¿Qué proceso celular representa? b) Identifica los elementos marcados con letras (A – F) c) Explica cada[r] ...

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7. GENÉTICA MOLECULAR

7. GENÉTICA MOLECULAR

... vista molecular, un gen es una secuencia lineal de nucleótidos en la molécula de ADN (o ARN en el caso de algunos virus), que contiene la información necesaria para la síntesis de una macromolécula con función ...

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EXPERIMENTS IN PLANT HYBRIDIZATION by GREGOR MENDEL

EXPERIMENTS IN PLANT HYBRIDIZATION by GREGOR MENDEL

... character of form but hybrid in colour, consequently the seeds are wrinkled and yellow ; the fourth is constant in both recessive. characters, so that the seeds are wrinkled and green[r] ...

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