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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 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: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:scopusFragment-based approach for the in silico discovery of multi-target insecticides
ArticleAbstract: Pesticides represent extremely useful chemical and biochemical agents for the prevention of crop losPalabras claves:Fragments, Insecticides, linear discriminant analysis, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Scotti M.T.Fuentes:scopusMulti-target Drug Discovery via PTML Modeling: Applications to the Design of Virtual Dual Inhibitors of CDK4 and HER2
ArticleAbstract: Background: Cyclin-dependent kinase 4 (CDK4) and the human epidermal growth factor receptor 2 (HER2)Palabras claves:Artificial Neural Network, Cáncer, Fragment, Local contributions, Pseudo-linear equation, PTML model, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V., Scotti L., Scotti M.T.Fuentes:scopusMulti-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents
ArticleAbstract: Prostate cancer (PCa) is the second-leading cause of cancer deaths among men in the around the worldPalabras claves:Fragments, linear discriminant analysis, Multi-target QSAR, Prostate cancer, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusNew insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous pbkp_rediction of anti-tuberculosis activity and toxicological profiles of drugs
ArticleAbstract: Tuberculosis (TB) constitutes one of the most dangerous and serious health problems around the worldPalabras claves:In silico selection, Inhibitors, linear discriminant analysis, Mtk-QSBER, Mycobacterium tuberculosis, Spectral momentsAutores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusIn silico design of multi-target inhibitors for C-C chemokine receptors using substructural descriptors
ArticleAbstract: Rational design of entry inhibitors is an active area for the discovery of new and effective anti-HIPalabras claves:Fragment, Inhibitors for CCRs, linear discriminant analysis, mt-QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopusUnified multi-target approach for the rational in silico design of anti-bladder cancer agents
ArticleAbstract: Bladder cancer (BLC) is a very dangerous and common disease which is characterized by an uncontrollePalabras claves:artificial neural networks, bladder cancer, Fragments, In silico design, linear discriminant analysis, Molecular descriptors, Mt- QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopus