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Molecular Diversity(2)
Current Bioinformatics(1)
Journal of Chemical Information and Modeling(1)
Mini-Reviews in Medicinal Chemistry(1)
Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back(1)
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scopus(8)
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: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:scopusFirst Multitarget Chemo-Bioinformatic Model to Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
ArticleAbstract: Antimicrobial peptides (AMPs) have emerged as promising therapeutic alternatives to fight against thPalabras claves:Autores:Alejandro Speck-Planche, Kleandrova V.V., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusMultitasking Model for Computer-Aided Design and Virtual Screening of Compounds With High Anti-HIV Activity and Desirable ADMET Properties
Book PartAbstract: Human immunodeficiency virus (HIV) is responsible for causing the life-threatening condition known aPalabras claves:Contributions, design, Fragments, Mtk-QSBER, pbkp_rediction, Quadratic Indices, Virtual ScreeningAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopusPTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity
ArticleAbstract: Abstract: Hypertension is a medical condition that affects millions of people worldwide. Despite thePalabras claves:Antihypertensive, Artificial Neural Network, hemotoxicity, Multilayer Perceptron, peptide, PTML, topological indices, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V., Rojas-Vargas J.A., Scotti M.T.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:scopusReview of structures containing fullerene-C<inf>60</inf> for delivery of antibacterial agents. Multitasking model for computational assessment of safety profiles
ArticleAbstract: Fullerenes are carbon allotropes, and they have called the attention of scientists in the last 15 yePalabras claves:ADMET, antibacterial, Carriers, drug delivery, Fullerene-C 60, Fullerols, linear discriminant analysis, Mtk-QSBER, TOMOCOMDAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusThe QSAR paradigm in fragment-based drug discovery: From the virtual generation of target inhibitors to multi-scale modeling
ReviewAbstract: Fragment-based drug design (FBDD) has established itself as a promising approach in modern drug discPalabras claves:Artificial Neural Network, docking, FBDD, Molecular fragment, Multi-scale model, Pseudo-linear equation, QSARAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopus