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Current Topics in Medicinal Chemistry(8)
Mini-Reviews in Medicinal Chemistry(4)
Current Bioinformatics(3)
Bioorganic and Medicinal Chemistry(2)
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Farmacología y terapéutica(20)
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Chemoinformatics 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 pbkp_redictions 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:scopusChemoinformatics in drug design. Artificial neural networks for simultaneous pbkp_rediction of anti-enterococci activities and toxicological profiles
Conference ObjectAbstract: Enterococci are dangerous opportunistic pathogens which are responsible of a huge number of nosocomiPalabras claves:artificial neural networks, BC-3781, Enterococci, Inhibitors, Mtk-QSBER, topological indices, ToxicityAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity
ArticleAbstract: Idiosyncratic drug toxicity (IDT), considered as a toxic host-dependent event, with an apparent lackPalabras claves:chemoinformatics, Computational pbkp_rediction, Drug development, Early Detection, Idiosyncratic hepatotoxicity, Quantitative structure-toxicity relationshipsAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine
ArticleAbstract: Malaria is nowadays a worldwide and serious problem with a significant social, economic, and human cPalabras claves:Antimalarial, Bisbenzamidines, GETAWAY descriptors, QSARAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Perez González M.Fuentes:scopusComputer-aided discovery in antimicrobial research: In silico model for virtual screening of potent and safe anti-pseudomonas agents
ArticleAbstract: Resistance of bacteria to current antibiotics is an alarming health problem. In this sense, PseudomoPalabras claves:ADMET, antibacterial, Delafloxacin, linear discriminant analysis, Mtk-QSBER, Pseudomonas spp., TOMOCOMDAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputer-aided drug design methodologies toward the design of anti-hepatitis C agents
ReviewAbstract: Hepatitis C constitutes an infectious disease that causes severe damages to the liver, and is causedPalabras claves:3D-QSAR, Anti-HCV agents, Fragments, linear discriminant analysis, QSAR, Structure-based drug designAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputer-aided drug design, synthesis and evaluation of new anti-cancer drugs
ArticleAbstract:Palabras claves:Autores:Alejandro Speck-Planche, 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 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:scopus