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Current Pharmaceutical Design(1)
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Drug Discovery Today(1)
Journal of Chemical Information and Modeling(1)
Journal of Combinatorial Chemistry(1)
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Desirability-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:scopusDesirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
ArticleAbstract: Up to now, very few reports have been published concerning the application of multiobjective optimizPalabras claves:chemoinformatics, Drug Discovery, Global QSAR, Multiobjective optimization, NSAIDS, Overall desirability function, Ulcerogenic indexAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro 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:scopusQSAR, complex networks, principal components and partial order analysis of drug cardiotoxicity with proteome mass-spectra topological indices
Book PartAbstract: Blood Serum Proteome-Mass Spectra (SP-MS) may allow detecting Proteome-Early Drug Induced Cardiac ToPalabras claves:Clinical Proteomics, complex networks, Markov Model, Mass spectrometry, Partial Order, Quantitative Structure-Property RelationshipAutores:Borges F., Concud R., González‐díaz H., Maykel Cruz-Monteagudo, Munteanu C.R., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusRecent 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:scopusProbing the hypothesis of SAR continuity restoration by the removal of activity cliffs generators in QSAR
ReviewAbstract: In this work we report the first attempt to study the effect of activity cliffs over the generalizatPalabras claves:Activity cliffs, Activity cliffs generators, chemoinformatics, Machine learning, QSAR, Virtual ScreeningAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Contreras-Posada Z., Eduardo Tejera, Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Perera-Sardiña Y., Yunierkis Perez-CastilloFuentes:googlescopusSystemic QSAR and phenotypic virtual screening: chasing butterflies in drug discovery
ReviewAbstract: Current advances in systems biology suggest a new change of paradigm reinforcing the holistic naturePalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Medina-Franco J.L., Schürer S.C., Yunierkis Perez-CastilloFuentes:googlescopus