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Chemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusMulti-target QSAR approaches for modeling protein inhibitors. Simultaneous pbkp_rediction of activities against biomacromolecules present in Gram-negative bacteria
ArticleAbstract: Drug discovery is aimed at finding therapeutic agents for the treatment of many diverse diseases andPalabras claves:Amino acid sequence, inhibitor, Molecular fragment, Moving average approach, mt-QSAR, Physicochemical propertiesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusMulti-target inhibitors for proteins associated with Alzheimer: In silico discovery using fragment-based descriptors
ArticleAbstract: Alzheimer disease (AD) is one of the most common and serious neurodegenerative disorders in humans.Palabras claves:Anti-AD agents, Fragment, linear discriminant analysis, Mt-inhibitors, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusPTML Modeling for Pancreatic Cancer Research: In Silico Design of Simultaneous Multi-Protein and Multi-Cell Inhibitors
ArticleAbstract: Pancreatic cancer (PANC) is a dangerous type of cancer that is a major cause of mortality worldwidePalabras claves:Caspase-1, cell line, Fragment, IGF1R, MLP, multi-target, pancreatic cancer, TNF-alpha, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopusPTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity
ArticleAbstract: Abstract: Hypertension is a medical condition that affects millions of people worldwide. Despite thePalabras claves:Antihypertensive, Artificial Neural Network, hemotoxicity, Multilayer Perceptron, peptide, PTML, topological indices, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V., Rojas-Vargas J.A., Scotti M.T.Fuentes:scopusIn silico design of multi-target inhibitors for C-C chemokine receptors using substructural descriptors
ArticleAbstract: Rational design of entry inhibitors is an active area for the discovery of new and effective anti-HIPalabras claves:Fragment, Inhibitors for CCRs, linear discriminant analysis, mt-QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopusMatrix trace operators: From spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes
ArticleAbstract: The study of quantitative structure-property relationships (QSPR) is important to study complex netwPalabras claves:Carbolithiations, Complex network, Drug ADME process, Markov chain, Organic synthesis, QSPR/QSAR model, Self-aggregation of drug micelle nanoparticles, Spectral moments and perturbation theoryAutores:Alejandro Speck-Planche, Arrasate S., González‐díaz H., Juan A.G.S., Lete E., Luan F., Natalia Dias Soeiro Cordeiro M., Ruso J.M., Sotomayor N.Fuentes:scopusQSAR Modeling for Multi-Target Drug Discovery: Designing Simultaneous Inhibitors of Proteins in Diverse Pathogenic Parasites
ArticleAbstract: Parasitic diseases remain as unresolved health issues worldwide. While for some parasites the treatmPalabras claves:Artificial Neural Network, docking, Fragment, mt-QSAR, multi-target inhibitor, Multilayer Perceptron, parasites, virtual designAutores:Alejandro Speck-Planche, Bezerra Mendonça Junior F.J., Kleandrova V.V., Muratov E., Scotti L., Scotti M.T.Fuentes:scopusQSAR and molecular docking techniques for the discovery of potent monoamine oxidase B inhibitors: Computer-aided generation of new rasagiline bioisosteres
ArticleAbstract: The search for new therapies against neurodegenerative disorders (NDs) such as Alzheimer (AD) and PaPalabras claves:ALZHÉIMER, artificial neural networks, Computer-aided drug design, Molecular docking, Monoamine Oxidase B, Neurodegenerative disorders, Neuroprotective, PÁRKINSON, QSAR, RasagilineAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopus