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Chemoinformatics profiling of the chromone nucleus as a MAO-B/A<inf>2A</inf>AR dual binding scaffold
ArticleAbstract: Background: In the context of the current drug discovery efforts to find disease modifying therapiesPalabras claves:A adenosine receptor 2A, chemoinformatics, Chromones, Dual-target binder, Monoamine Oxidase B, Parkinson’s DiseaseAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Perera-Sardiña Y., Yunierkis Perez-CastilloFuentes:googlescopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is pbkp_redicted, applying the QSARPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes:scopusApplication of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We pbkp_redict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPRPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González 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:googlescopusEfficient and biologically relevant consensus strategy for Parkinson's disease gene prioritization
ArticleAbstract: Background: The systemic information enclosed in microarray data encodes relevant clues to overcomePalabras claves:Co-expression networks, Consensus strategy, early recognition, Gene prioritization, Parkinson's DiseaseAutores:A. Sanchez Rodriguez, Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Rebelo I., Y. Perez Castillo, Yunierkis Perez-CastilloFuentes:googlerraaescopusLigand-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:googlescopusTI2BioP: Topological Indices to BioPolymers. Its practical use to unravel cryptic bacteriocin-like domains
ArticleAbstract: Bacteriocins are proteinaceous toxins produced and exported by both gram-negative and gram-positivePalabras claves:Alignment methods, Artificial secondary structure, Bacteriocin, Spectral moments, topological indicesAutores:Agüero-Chapin G., Antunes A., Molina-Ruiz R., Morales-Helguera A., Pérez-Machado G., Vasconcelos V., Yunierkis Perez-CastilloFuentes:googlescopus