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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: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: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:scopusSilico discovery and virtual screening of multi-target inhibitors for proteins in mycobacterium tuberculosis
ArticleAbstract: Mycobacterium tuberculosis (MTB) is the principal pathogen which causes tuberculosis (TB), a diseasePalabras claves:Anti-TB activity, bioinformatics, chemoinformatics, Fragment contributions, Inhibitors, linear discriminant analysis, mt-QSAR, Protein sequenceAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusRational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents
ArticleAbstract: The discovery of new and more potent anti-cancer agents constitutes one of the most active fields ofPalabras claves:Anti-CRC activity, Artificial Neural Network, CRC 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:scopusRole of Ligand-Based Drug Design methodologies toward the discovery of new anti-Alzheimer agents: Futures perspectives in fragment-based ligand design
ArticleAbstract: Alzheimer's disease (AD), a degenerative disease affecting the brain, is the single most common sourPalabras claves:Alzheimer's disease (AD), Amyloid β-A4 protein, Anti-AD agents, Fragment-Based Drug Discovery, Glycogen synthase kinase-3β, Ligand-Based Drug Design, linear discriminant analysis, Monoamine Oxidase B, Multi-target inhibitors, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusPbkp_redicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach
ArticleAbstract: Agriculture is needed to deal with crop losses caused by biotic stresses like pests. The use of pestPalabras claves:Agrochemical fungicides, Ecotoxicological profiles, linear discriminant analysis, QSTR, quantitative contributions, Substructural alertsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopus