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3D-MEDNEs: An alternative "in silico" technique for chemical research in toxicology. 2. Quantitative proteome-toxicity relationships (QPTR) based on mass spectrum spiral entropy
ArticleAbstract: Low range mass spectra (MS) characterization of serum proteome offers the best chance of discoveringPalabras claves:Autores:Borges F., Dominguez E.R., González‐díaz H., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopus3D-QSAR methodologies and molecular modeling in bioinformatics for the search of novel anti-HIV therapies: Rational design of entry inhibitors
ReviewAbstract: Human immunodeficiency virus (HIV) is the responsible causal agent of acquired immunodeficiency syndPalabras claves:3D-QSAR, Anti-HIV, CCR5, CXCR4, Fragments, Gp120, Homology modeling, linear discriminant analysis, Molecular docking, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Scotti M.T.Fuentes:scopusA TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)
ArticleAbstract: Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to predict aPalabras claves:anticancer activity, Indolcarbazole, Leukemia antitumor agents, RebeccamycinAutores:García-Mera X., Molina-Ruiz R., Natalia Dias Soeiro Cordeiro M., Perez González M., Rodríguez-Borges J.E., Saíz-Urra L., Yunierkis Perez-CastilloFuentes:googlescopusA 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 further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells
ArticleAbstract: Nanotechnology has led to the development of new nanomaterials with unique properties and a wide varPalabras claves:Multiple linear regression method (MLR), Nanomaterials, Quantitative Nanostructure–Activity relationship (QNAR), Radial basis function neural network (RBFNN)Autores:Luan F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Tang L., Zhang L., Zhang S.Fuentes:scopusA general ann-based multitasking model for the discovery of potent and safer antibacterial agents
ArticleAbstract: Bacteria have been one of the world’s most dangerous and deadliest pathogens for mankind, nowadays gPalabras claves:Antibacterial activity, artificial neural networks, Drug resistance, Moving average approach, Mtk-QSBER models, ontology, QSAR, topological indicesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusA ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection
ArticleAbstract: Acquired immunodeficiency syndrome (AIDS) is a dangerous disease, which damages the immune system cePalabras claves:Autores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusA 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:scopusChemoinformatics for medicinal chemistry: In silico model to enable the discovery of potent and safer anti-cocci agents
ArticleAbstract: Background: Gram-positive cocci are increasingly antibiotic-resistant bacteria responsible for causiPalabras claves:Autores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
ArticleAbstract: Streptococci are a group of Gram-positive bacteria which are responsible for causing many diverse diPalabras claves:antibacterial, Artificial neural network mtk-QSAR, Streptococci, topological indicesAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M.Fuentes:scopus