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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:scopusDesirability-based multi-criteria virtual screening of selective antimicrobial cyclic β-hairpin Cationic Peptidomimetics
ArticleAbstract: Today, emerging and increasing resistance to antibiotics has become a threat to public health worldwPalabras claves:Antimicrobial peptides, chemoinformatics, Desirability theory, Desirability-cbkp_redibility-similarity score (DCS score), Multicriteria QSAR, Virtual ScreeningAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Romero Y.Fuentes: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:googlescopusToward the computer-aided discovery of FabH inhibitors. Do pbkp_redictive QSAR models ensure high quality virtual screening performance?
ArticleAbstract: Antibiotic resistance has increased over the past two decades. New approaches for the discovery of nPalabras claves:Ensemble modeling, FabH inhibitors, Ligand-Based Drug Design, QSAR, Virtual ScreeningAutores:Froeyen M., Lazar C., Maykel Cruz-Monteagudo, Nowé A., Pérez M.A.C., Taminau J., Yunierkis Perez-CastilloFuentes:scopusPrioritizing hits with appropriate trade-offs between HIV-1 reverse transcriptase inhibitory efficacy and MT4 blood cells toxicity through desirability-based multiobjective optimization and ranking
ArticleAbstract: Nonnucleoside reverse transcriptase (RT) inhibitors (NNRTIs) constitute a promising therapeutic optiPalabras claves:Drug Discovery, HIV-1, Multiobjective optimization, NNRTI, Virtual ScreeningAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., The H.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:googlescopus