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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 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 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: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:scopusComputational ecotoxicology: Simultaneous pbkp_rediction of ecotoxic effects of nanoparticles under different experimental conditions
ArticleAbstract: Nanotechnology has brought great advances to many fields of modern science. A manifold of applicatioPalabras claves:ecotoxicity, Moving average approach, Nanoparticle, pbkp_rediction, perturbation theory, QSARAutores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Melo A., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusComputational modeling in nanomedicine: Pbkp_rediction of multiple antibacterial profiles of nanoparticles using a quantitative structure-activity relationship perturbation model
ArticleAbstract: Aims: We introduce the first quantitative structure-activity relationship (QSAR) perturbation modelPalabras claves:Antibacterial activity, Moving average approach, Nanoparticle, Perturbation, QSARAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational tool for risk assessment of nanomaterials: Novel QSTR-perturbation model for simultaneous pbkp_rediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions
ArticleAbstract: Nanomaterials have revolutionized modern science and technology due to their multiple applications iPalabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusComputer-aided nanotoxicology: Assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach
ArticleAbstract: Nowadays, the interest in the search for new nanomaterials with improved electrical, optical, catalyPalabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Melo A., Natalia Dias Soeiro Cordeiro M., Ruso J.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:scopus