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Chapter 16: Demystifying Artificial Neural Networks as Generators of New Chemical Knowledge: Antimalarial Drug Discovery as a Case Study
Book PartAbstract: Artificial neural networks have revolutionized the drug discovery process. Nevertheless, two handicaPalabras claves:Autores:Alejandro Speck-Planche, Kleandrova V.V.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 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 anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents
ArticleAbstract: The discovery of new and more efficient anti-cancer chemotherapies is a field of research in expansiPalabras claves:Anti-BC activity, BC cell lines, In silico design, linear discriminant analysis, mt-QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., 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:scopusChemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents
ArticleAbstract: A brain tumor (BT) constitutes a neoplasm located in the brain or the central spinal canal. The numbPalabras claves:Anti-BT activity, Atom-centered fragments, brain tumor, BT cell lines, chemoinformatics, Drug-receptor interactions, Fragment, Functional group counts, Linear additivity, linear discriminant analysis, Multi-target QSAR, quantitative contributions, ROC curve, Spectral moments, Substructural alertsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusCombining Ensemble Learning with a Fragment-Based Topological Approach to Generate New Molecular Diversity in Drug Discovery: In Silico Design of Hsp90 Inhibitors
ArticleAbstract: Machine learning methods have revolutionized modern science, providing fast and accurate solutions tPalabras claves:Autores:Alejandro Speck-PlancheFuentes:scopusComputational drug repurposing for antituberculosis therapy: Discovery of multi-strain inhibitors
ArticleAbstract: Tuberculosis remains the most afflicting infectious disease known by humankind, with one quarter ofPalabras claves:artificial neural networks, drug repurposing, ensemble, MLP, QSAR, Strain, Tuberculosis, Virtual ScreeningAutores:Alejandro Speck-Planche, Kleandrova V.V., Scotti M.T.Fuentes:scopus