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Chemoinformatics in drug design. Artificial neural networks for simultaneous pbkp_rediction 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 profiling of ionic liquids-uncovering structure-cytotoxicity relationships with network-like similarity graphs
ArticleAbstract: Ionic liquids (ILs) constitute one of the hottest areas in chemistry since they have become increasiPalabras claves:Cytotoxicity, Focused combinatorial library design, Ionic liquids, Network similarity graphs, SAR mining, SAR pathways, SAR trees, Structure-cytotoxicity relationshipsAutores:Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputer-aided discovery in antimicrobial research: In silico model for virtual screening of potent and safe anti-pseudomonas agents
ArticleAbstract: Resistance of bacteria to current antibiotics is an alarming health problem. In this sense, PseudomoPalabras claves:ADMET, antibacterial, Delafloxacin, linear discriminant analysis, Mtk-QSBER, Pseudomonas spp., TOMOCOMDAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusCurrent tendencies in antimicrobial research: Medicinal chemistry of antibacterial agents and advances in the use of computational methodologies
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M., Scotti M.T.Fuentes:scopusEnabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Pbkp_rediction of Antibacterial Activity and Cytotoxicity
ArticleAbstract: Antimicrobial peptides (AMPs) represent promising alternatives to fight against bacterial pathogens.Palabras claves:alanine scanning, AMP, autocorrelations, Contributions, Mtk-computational modelAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusEnabling virtual screening of potent and safer antimicrobial agents against noma: Mtk-QSBER model for simultaneous pbkp_rediction of antibacterial activities and ADMET properties
ArticleAbstract: Neglected diseases are infections that thrive mainly among underdeveloped countries, particularly thPalabras claves:ADMET, antibacterial, linear discriminant analysis, NOMA, Quadratic IndicesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusMultidimensional drug design: Simultaneous analysis of binding and relative efficacy profiles of n<sup>6</sup>-substituted-4′-thioadenosines A <inf>3</inf> adenosine receptor agonists
ArticleAbstract: Desirability theory (DT) is a well-known multi-criteria decision-making approach. In this work, DT iPalabras claves:A adenosine receptor agonists 3, Belief theory, chemoinformatics, Desirability theory, Drug Discovery, Ligand-based virtual screening, Simultaneous analysisAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Perez González M., Teijeira M.Fuentes:scopusHarmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
ArticleAbstract: Telomeres and telomerase are key players in tumorogenesis. Among the various strategies proposed forPalabras claves:Autores:Borges F., Bourdoncle A., Castillo-González D., Cesar Paz-y-Miño, De Rache A., Eduardo Tejera, Garrigues T., Guédin A., Introcaso A., Mangiatordi G.F., Maykel Cruz-Monteagudo, Mergny J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Pallardó F., Pérez M.A.C., Pérez-Machado G.Fuentes:scopusIn silico assessment of the acute toxicity of chemicals: Recent advances and new model for multitasking pbkp_rediction of toxic effect
ArticleAbstract: The assessment of acute toxicity is one of the most important stages to ensure the safety of chemicaPalabras claves:Acute toxicity, artificial neural networks, Laboratory animals, mtk-QSTR, Route of administration, Spectral momentsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusTurning deep-eutectic solvents into value-added products for CO<inf>2</inf> capture: A desirability-based virtual screening study
ArticleAbstract: Carbon dioxide capture and storage is one of the primary mitigation approaches endorsed by current gPalabras claves:CO absorption 2, deep eutectic solvents, Desirability-based screening and ranking, QSPR, ViscosityAutores:Ambure P., Halder A.K., Natalia Dias Soeiro Cordeiro M., Yunierkis Perez-CastilloFuentes:googlescopus