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3D-QSAR methodologies and molecular modeling in bioinformatics for the search of novel anti-HIV therapies: Rational design of entry inhibitors
ReviewAbstract: Human immunodeficiency virus (HIV) is the responsible causal agent of acquired immunodeficiency syndPalabras claves:3D-QSAR, Anti-HIV, CCR5, CXCR4, Fragments, Gp120, Homology modeling, linear discriminant analysis, Molecular docking, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Scotti M.T.Fuentes:scopusA desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes:googlescopusA general ann-based multitasking model for the discovery of potent and safer antibacterial agents
ArticleAbstract: Bacteria have been one of the world’s most dangerous and deadliest pathogens for mankind, nowadays gPalabras claves:Antibacterial activity, artificial neural networks, Drug resistance, Moving average approach, Mtk-QSBER models, ontology, QSAR, topological indicesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics for medicinal chemistry: In silico model to enable the discovery of potent and safer anti-cocci agents
ArticleAbstract: Background: Gram-positive cocci are increasingly antibiotic-resistant bacteria responsible for causiPalabras claves:Autores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
ArticleAbstract: Streptococci are a group of Gram-positive bacteria which are responsible for causing many diverse diPalabras claves:antibacterial, Artificial neural network mtk-QSAR, Streptococci, topological indicesAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in drug design. Artificial neural networks for simultaneous prediction of anti-enterococci activities and toxicological profiles
Conference ObjectAbstract: Enterococci are dangerous opportunistic pathogens which are responsible of a huge number of nosocomiPalabras claves:artificial neural networks, BC-3781, Enterococci, Inhibitors, Mtk-QSBER, topological indices, ToxicityAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents
ArticleAbstract: A brain tumor (BT) constitutes a neoplasm located in the brain or the central spinal canal. The numbPalabras claves:Anti-BT activity, Atom-centered fragments, brain tumor, BT cell lines, chemoinformatics, Drug-receptor interactions, Fragment, Functional group counts, Linear additivity, linear discriminant analysis, Multi-target QSAR, quantitative contributions, ROC curve, Spectral moments, Substructural alertsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics profiling of the chromone nucleus as a MAO-B/A<inf>2A</inf>AR dual binding scaffold
ArticleAbstract: Background: In the context of the current drug discovery efforts to find disease modifying therapiesPalabras claves:A adenosine receptor 2A, chemoinformatics, Chromones, Dual-target binder, Monoamine Oxidase B, Parkinson’s DiseaseAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Perera-Sardiña Y., Yunierkis Perez-CastilloFuentes:googlescopusComputational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity
ArticleAbstract: Idiosyncratic drug toxicity (IDT), considered as a toxic host-dependent event, with an apparent lackPalabras claves:chemoinformatics, Computational pbkp_rediction, Drug development, Early Detection, Idiosyncratic hepatotoxicity, Quantitative structure-toxicity relationshipsAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine
ArticleAbstract: Malaria is nowadays a worldwide and serious problem with a significant social, economic, and human cPalabras claves:Antimalarial, Bisbenzamidines, GETAWAY descriptors, QSARAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Perez González M.Fuentes:scopus