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Computational chemistry development of a unified free energy Markov Model for the distribution of 1300 chemicals to 38 different environmental or biological systems
ArticleAbstract: Predicting tissue and environmental distribution of chemicals is of major importance for environmentPalabras 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: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:scopusPredicting multiple drugs side effects with a general drug-target interaction thermodynamic Markov model
ArticleAbstract: Most of present molecular descriptors just consider the molecular structure. In the present articlePalabras claves:Drugs side effects, Markov Model, ThermodynamicsAutores:González‐díaz H., Maykel Cruz-Monteagudo, Molina R., Tenorio E., 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 prediction on the probability of chemical distribution to different systemsPalabras 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:scopusStochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case
ArticleAbstract: The Quantitative Structure-Property Relationships (QSPRs) based on Graph or Network Theory are imporPalabras claves:Biopolymers mixtures, complex networks, QSPRAutores:Borges F., Chou K.C., González‐díaz H., Maykel Cruz-Monteagudo, Munteanu C.R., Natalia Dias Soeiro Cordeiro M., Uriarte E.Fuentes:scopusStudy of a Selected Series of 3- and 4-Arylcoumarins as Antifungal Agents against Dermatophytic Fungi: T. rubrum and T. mentagrophytes
ArticleAbstract: The main etiological agents in dermatophytosis of human skin and nails are Trichophyton, in particulPalabras claves:Antifungal agents, Arylcoumarins, heterocycles, Synthesis.Autores:Borges F., Carmen-Lucía López-Cisneros, Guardado E., Maria Elena Cazar Ramirez, Matos M.J., Natalia Bailon-Moscoso, Uriarte E.Fuentes:googlescopus