Mostrando 10 resultados de: 14
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Journal of Computational Chemistry(3)
Chemometrics and Intelligent Laboratory Systems(2)
Bioorganic and Medicinal Chemistry(1)
Bioorganic and Medicinal Chemistry Letters(1)
Bulletin of Mathematical Biology(1)
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Farmacología y terapéutica(6)
Química analítica(4)
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Chemometrics for QSAR with low sequence homology: Mycobacterial promoter sequences recognition with 2D-RNA entropies
ArticleAbstract: Pbkp_redicting mycobacterial sequences promoter of protein synthesis is important in the study of prPalabras claves:entropy, information theory, Machine learning algorithms, Markov models, Mycobacterial promoter sequences, QSAR, RNA secondary structureAutores:González-Díaz Y., González‐díaz H., Maykel Cruz-Monteagudo, Pérez-Bello A., Santana L., Uriarte E.Fuentes:scopusComputational chemistry comparison of stable/nonstable protein mutants classification models based on 3d and topological indices
ArticleAbstract: In principle, there are different protein structural parameters that can be used in computational chPalabras claves:Protein stability, Protein structure, Spectral moments, topological indicesAutores:González‐díaz H., Podda G., Uriarte E., Yunierkis Perez-CastilloFuentes:googlescopusComputational chemistry development of a unified free energy Markov Model for the distribution of 1300 chemicals to 38 different environmental or biological systems
ArticleAbstract: Pbkp_redicting tissue and environmental distribution of chemicals is of major importance for environPalabras claves:Chem-informatics, Chemicals environmental distribution, Free energy, Markov models, Partition coefficients, quantitative structure-property relationshipsAutores:Agüero-Chapin G., Borges F., Dominguez E.R., González‐díaz H., Maykel Cruz-Monteagudo, Podda G., Santana L., Uriarte E.Fuentes:scopusDesign of novel antituberculosis compounds using graph-theoretical and substructural approaches
ReviewAbstract: The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwPalabras claves:Antituberculosis, Discriminant analysis, Fragment contributions, Graph-theoretical descriptors, Massive screeningAutores:Alejandro Speck-Planche, de Paulo-Emerenciano V., López A., Pérez E., Scotti M.T., Uriarte E.Fuentes:scopusDesigning novel antitrypanosomal agents from a mixed graph-theoretical substructural approach
ArticleAbstract: Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by TrypPalabras claves:Antitrypanosomal, Discriminant analysis, Fragment contributions, Graph theoretical descriptors, Massive screeningAutores:Alejandro Speck-Planche, de Paulo-Emerenciano V., López A., Pérez E., Scotti M.T., Uriarte E.Fuentes:scopusMonoamino oxidase A: An interesting pharmacological target for the development of multi-target QSAR
ArticleAbstract: With the significant increase of life expectancy of populations in societies today, the importance oPalabras claves:drug design, MAO-A inhibitors, Monoamine oxidase, Multi-target model, neurodegenerative diseases, QSARAutores:Alejandro Speck-Planche, Matos M.J., Molina-Pérez E., Orallo F., Santana L., Sobarzo-Sánchez E., Uriarte E., Yáñez M.Fuentes:scopusMulti-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues
ArticleAbstract: Chemometrics, that based pbkp_rediction on the probability of chemical distribution to different sysPalabras claves:antibacterial compounds, Antimicrobial drugs, complex networks, Markov chains, Partition coefficient, QSPR, Spectral moments, tissue distribution, topological indicesAutores:Agüero-Chapin G., Castañeda-Cancio N., del Río M., González‐díaz H., Maykel Cruz-Monteagudo, Pérez M.A.C., Uriarte E.Fuentes:scopusSimple stochastic fingerprints towards mathematical modeling in biology and medicine 2. Unifying Markov model for drugs side effects
ArticleAbstract: Most of present mathematical models for biological activity consider just the molecular structure. IPalabras claves:Back-projection analysis, Drugs side effects, linear discriminant analysis, Markov ModelAutores:González‐díaz H., Maykel Cruz-Monteagudo, Uriarte E.Fuentes:scopusQSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices
ArticleAbstract: The unified representation of spectral moments, classic topologic indices, quadratic indices, and stPalabras claves:Antiviral activity, Carbonucleosides synthesis, Markov models, QSAR, Quadratic Indices, Spectral moments, Topologic indicesAutores:De Clercq E., González‐díaz H., Maykel Cruz-Monteagudo, Santana L., Uriarte E., Viña D.Fuentes:scopusRational design of new agrochemical fungicides using substructural descriptors
ArticleAbstract: Background: The increasing resistance of several phytopathogenic fungal species to existing agrochemPalabras claves:Agrochemical fungicides, linear discriminant analysis, Molecular descriptors based on fragments, TOPS-MODEAutores:Alejandro Speck-Planche, García-López A., Guilarte-Montero L., Molina-Pérez E., Rojas-Vargas J.A., Uriarte E., Yera-Bueno R.Fuentes:scopus