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Drug Discovery Today(3)
Bioorganic and Medicinal Chemistry(2)
Current Topics in Medicinal Chemistry(2)
Anales de la Real Academia Nacional de Farmacia(1)
Bioorganic and Medicinal Chemistry Letters(1)
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Química analítica(3)
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Ingeniería química(2)
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Chemoinformatics profiling of ionic liquids-automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification
ArticleAbstract: Ionic liquids (ILs) possess a unique physicochemical profile providing a wide range of applications.Palabras claves:chemoinformatics, Cytotoxicophores, Ionic liquids, IPC-81 cytotoxicity, Structure-cytotoxicity relationships, Virtual ScreeningAutores:Ancede-Gallardo E., Jorge M., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational 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:scopusActivity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
ReviewAbstract: The impact activity cliffs have on drug discovery is double-edged. For instance, whereas medicinal cPalabras claves:Autores:Borges F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Yunierkis Perez-CastilloFuentes:scopusDesirability-based multi-objective QSAR in drug discovery
ReviewAbstract: The adjustment of multiple criteria in hit-to-lead identification and lead optimization is a major aPalabras claves:Desirability theory, Drug Discovery, MOOP-DESIRE methodology, Multi-objective QSARAutores:Borges F., Dominguez E.R., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFrom flamingo dance to (desirable) drug discovery: a nature-inspired approach
ReviewAbstract: The therapeutic effects of drugs are well known to result from their interaction with multiple intraPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Mangiatordi G.F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Schürer S.C., Yunierkis Perez-CastilloFuentes:googlescopusMultidimensional 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:scopusNew experimental and computational tools for drug discovery: Medicinal chemistry, molecular docking, and machine learning - Part-VI
OtherAbstract:Palabras claves:Autores:González‐díaz H., Maykel Cruz-MonteagudoFuentes:scopusOverview on the drug development process and molecular similarity-based virtual screening techniques
ReviewAbstract: Drug development is a very complex task but also very appreciated by the sensibility that generatesPalabras claves:Drug development process, Molecular similarity, Similarity searching, Virtual screening techniquesAutores:García-De La Vega J.M., Grau-Ábalo R.d.C., Hernández Díaz Y., Maykel Cruz-Monteagudo, Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:scopusLigand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A<inf>2A</inf> Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
ArticleAbstract: Background: Virtual Screening methodologies have emerged as efficient alternatives for the discoveryPalabras claves:A2A adenosine receptors antagonist, Dual-target drugs, Ensemble modeling, MAO-B inhibitors, QSAR, Virtual ScreeningAutores:Aminael Sánchez-Rodríguez, Ancede-Gallardo E., Borges F., Cagide F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Teijeira M., Yunierkis Perez-CastilloFuentes:googlescopus