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scopus(11)
Chemoinformatics 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:scopusDe novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles
ArticleAbstract: In this work, we introduce the first multitasking model for quantitative structure-biological effectPalabras claves:ADMET, antibacterial, design, Fragment, Mtk-QSBER, Quantitative contributionAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusCell-based multi-target QSAR model for design of virtual versatile inhibitors of liver cancer cell lines
ArticleAbstract: Liver cancers are one of the leading fatal diseases among malignant neoplasms. Current chemotherapeuPalabras claves:ANTICANCER, Artificial Neural Network, Fragment, Liver cancer, multi-target, QSAR, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V., Nayarisseri A., Scotti L., Scotti M.T.Fuentes:scopusApplication of Bioinformatics for the search of novel anti-viral therapies: Rational design of anti-herpes agents
ArticleAbstract: Human herpes viruses (HHV) are leading cause of human viral diseases, second after influenza and colPalabras claves:Anti-herpetic activity, DNA-polymerase and protease inhibitors, Fragment, linear discriminant analysis, Molecular docking, QSARAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusMulti-scale QSAR approach for simultaneous modeling of ecotoxic effects of pesticides
Book PartAbstract: Pesticides are chemical or biological agents, whose ultimate purpose is to eradicate pests, thus prePalabras claves:Artificial Neural Network, Ecotoxic, Fragment, Multi-scale, PESTICIDES, QSARAutores:Alejandro Speck-PlancheFuentes: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 inhibitors for proteins associated with Alzheimer: In silico discovery using fragment-based descriptors
ArticleAbstract: Alzheimer disease (AD) is one of the most common and serious neurodegenerative disorders in humans.Palabras claves:Anti-AD agents, Fragment, linear discriminant analysis, Mt-inhibitors, QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusPTML Modeling for Pancreatic Cancer Research: In Silico Design of Simultaneous Multi-Protein and Multi-Cell Inhibitors
ArticleAbstract: Pancreatic cancer (PANC) is a dangerous type of cancer that is a major cause of mortality worldwidePalabras claves:Caspase-1, cell line, Fragment, IGF1R, MLP, multi-target, pancreatic cancer, TNF-alpha, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V.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:scopusSimultaneous modeling of antimycobacterial activities and ADMET profiles: A chemoinformatic approach to medicinal chemistry
ArticleAbstract: Mycobacteria represent a group of pathogens which cause serious diseases in mammals, including the lPalabras claves:ADMET, Antimycobacterial, Fragment, linear discriminant analysis, Mtk-QSBER, Spectral momentsAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopus