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Chemoinformatics 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 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 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:scopusA further development of the QNAR model to pbkp_redict 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 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:scopusAbelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias role of the current computer-aided drug design methodologies
ArticleAbstract: The discovery of anti-cancer agents is an area which continues in accelerated expansion. Leukemias (Palabras claves:artificial neural networks, Fragments, In silico design, Inhibitors, Kinase, Leukemias, linear discriminant analysis, Molecular docking, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFragment-based QSAR model toward the selection of versatile anti-sarcoma leads
ArticleAbstract: A sarcoma is a type of cancer which is originated from the connective tissue cells. With the time, sPalabras claves:Anti-sarcoma activity, Fragments, linear discriminant analysis, Multi-target QSARAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusDiscovery of Anti-Alzheimer agents: Current Ligand-Based approaches toward the design of acetylcholinesterase inhibitors
ArticleAbstract: Alzheimer's disease (AD) is a neurodegenerative disorder characterized by progressive dementia and lPalabras claves:3D-QSAR, AChE inhibitors, Fragments, linear discriminant analysis, QSARAutores:Alejandro Speck-Planche, Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopus