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Journal of Chemical Information and Modeling(1)
Journal of Computer-Aided Molecular Design(1)
Molecular Diversity(1)
PLoS Neglected Tropical Diseases(1)
Recent Advances in Medicinal Chemistry(1)
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Microorganismos, hongos y algas(2)
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A computational method for the identification of dengue, zika and chikungunya virus species and genotypes
ArticleAbstract: In recent years, an increasing number of outbreaks of Dengue, Chikungunya and Zika viruses have beenPalabras claves:Autores:Abecasis A., Alcantara L.C.J., Cuypers L., Da Cunha R.V., de Carvalho Azevedo V.A., De Filippis A.M.B., de Oliveira T., Deforche K., Faria N.R., Fonseca V., Freire M., Giovanetti M., Isadora Cristina de Siqueira, Libin P.J.K., Machado K.C.B., Nowé A., Nunes M.R.T., Pybus O.G., Restovic M.I., San E.J., Santiago G.A., Theys K., Vandamme A.M.Fuentes:scopusBacterial FabH: Towards the Discovery of New Broad-Spectrum Antibiotics
Book PartAbstract: The emergence of drug resistant strains of important human pathogens has made urgent the necessity oPalabras claves:drug design, FabH, FabH inhibitors, FASAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusGA(M)E-QSAR: A novel, fully automatic genetic-algorithm-(meta)-ensembles approach for binary classification in ligand-based drug design
ArticleAbstract: Computer-aided drug design has become an important component of the drug discovery process. DespitePalabras claves:Autores:Froeyen M., Lazar C., Nowé A., Pérez M.A.C., Taminau J., Yunierkis Perez-CastilloFuentes:googlescopusMolecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling
ArticleAbstract: Bacterial β-ketoacyl-acyl carrier protein synthase III (FabH) has become an attractive target for thPalabras claves:FabH, Molecular docking, molecular dynamics, Multiple receptor conformations dockingAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusToward the computer-aided discovery of FabH inhibitors. Do predictive 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