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Harmonization 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:scopusEnabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity
ArticleAbstract: Antimicrobial peptides (AMPs) represent promising alternatives to fight against bacterial pathogens.Palabras claves:alanine scanning, AMP, autocorrelations, Contributions, Mtk-computational modelAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusEnabling virtual screening of potent and safer antimicrobial agents against noma: Mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties
ArticleAbstract: Neglected diseases are infections that thrive mainly among underdeveloped countries, particularly thPalabras claves:ADMET, antibacterial, linear discriminant analysis, NOMA, Quadratic IndicesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusEnsemble-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:scopusErratum to: Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins (Molecular Diversity, (2017), 21, 3, (511-523), 10.1007/s11030-017-9731-1)
OtherAbstract: In the original publication, the equations were published incorrectly. The corrected equations are gPalabras claves:Autores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFirst Multitarget Chemo-Bioinformatic Model to Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
ArticleAbstract: Antimicrobial peptides (AMPs) have emerged as promising therapeutic alternatives to fight against thPalabras claves:Autores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusEvolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents
ArticleAbstract: Resistance of bacteria to current antibiotics has increased worldwide, being one of the leading unrePalabras claves:Antibacterial activity, Graph-theoretical approach, Molecular fragment, Moving average approach, Multiplexing QSAR, Nosocomial infection, Topological descriptorAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFragment-based QSAR model toward the selection of versatile anti-sarcoma leads
ArticleAbstract: A sarcoma is a type of cancer which is originated from the connective tissue cells. With the time, sPalabras claves:Anti-sarcoma activity, Fragments, linear discriminant analysis, Multi-target QSARAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins
ArticleAbstract: Breast cancer is the most frequent cancer reported in women, being responsible for hundreds of thousPalabras claves:Breast Cancer, design, Fragments, Mtk-computational model, multi-target inhibitor, quantitative contributionsAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFrom flamingo dance to (desirable) drug discovery: a nature-inspired approach
ReviewAbstract: The therapeutic effects of drugs are well known to result from their interaction with multiple intraPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Mangiatordi G.F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Schürer S.C., Yunierkis Perez-CastilloFuentes:googlescopus