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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:googlescopusCompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring
ArticleAbstract: Consensus scoring has become a commonly used strategy within structure-based virtual screening (VS)Palabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Karina Beatríz Jimenes-Vargas, Mario González-Rodríguez, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Stellamaris Sotomayor-Burneo, Vinicio Danilo Armijos-Jaramillo, Yunierkis Perez-CastilloFuentes:scopusA desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes:googlescopusA 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:scopusApplication of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT<inf>1A</inf> serotonin receptor
ArticleAbstract: The multiobjective optimization technique based on the desirability estimation of several interrelatPalabras claves:Arylpiperazine, Desirability, drug design, Inverse QSAR, Multiobjective optimization, Serotonin receptorAutores:Antonio Machado, Eduardo Tejera, Maykel Cruz-Monteagudo, Rebelo I.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: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:googlescopusNew 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:scopusJointly handling potency and toxicity of antimicrobial peptidomimetics by simple rules from desirability theory and chemoinformatics
ArticleAbstract: Today, emerging and increasing resistance to antibiotics has become a threat to public health worldwPalabras claves:Autores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusToward 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:scopus