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Computational 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:scopusA probabilistic strategy of data fusion for the classification and virtual screening of anticoccidial drug candidates
ArticleAbstract: In the present work, Dempster-Shafer Theory (DST) was employed for the implementation of a combinedPalabras claves:Anticoccidial drugs, Belief theory, chemoinformatics, Consensus pbkp_rediction, Dempster-Shafer Theory, QSARAutores:Borges F., Dominguez E.R., Escobar-Roman R., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Olazabal-Rios R.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 methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries
ArticleAbstract: Up to now, very few applications of multiobjective optimization (MOOP) techniques to quantitative stPalabras claves:Autores:Borges F., Cagide Fajin J.L., Cañizares-Carmenate Y., Dominguez E.R., Maykel Cruz-Monteagudo, Molina-Ruiz R., Morell Pérez C., Natalia Dias Soeiro Cordeiro M.Fuentes: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:scopusFusing docking scoring functions improves the virtual screening performance for discovering Parkinson’s disease dual target ligands
ArticleAbstract: Background: Virtual methodologies have become essential components of the drug discovery pipeline. SPalabras claves:Dual target ligands, Molecular docking, Parkinson’s Disease, Scoring fusionAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Yunierkis Perez-CastilloFuentes:googlescopusEnsemble-based modeling of chemical compounds with antimalarial activity
ArticleAbstract: Background: Malaria or Paludism is a tropical disease caused by parasites of the Plasmodium genre anPalabras claves:Antimalarial activity, Ensemble modeling, Genetic Algorithms, Majority vote, Malaria disease, QSARAutores:Benfenati E., Borges F., Caballero-Alfonso A.Y., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Vinicio Danilo Armijos-Jaramillo, Yunierkis Perez-CastilloFuentes: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:googlescopusRecent advances on QSAR-based profiling of agonist and antagonist A<inf>3</inf> adenosine receptor ligands
ReviewAbstract: Adenosine receptors (ARs) are signaling molecules ubiquitously expressed in a wide variety of tissuePalabras claves:A AR ligands 3, Adenosine Receptor (AR), Agonists, Antagonists, QSARAutores:Borges F., Deng C., Luan F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopus