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scopus(12)
Assessing the chemical-induced estrogenicity using in silico and in vitro methods
ArticleAbstract: Multiple substances are considered endocrine disrupting chemicals (EDCs). However, there is a signifPalabras claves:Endocrine disruptor, Estrogen receptor, Pbkp_redictive toxicology, Persistent organic pollutant, QSAR, Reporter gene assayAutores:Amber M., Connolly L., Gozalbes R., Jorge E.G., Stephen Jones BarigyeFuentes:scopusDevelopment of an in silico model of DPPH free radical scavenging capacity: Pbkp_rediction of antioxidant activity of coumarin type compounds
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPalabras claves:antioxidant, artificial neural networks, coumarin, Dpph, Free radical scavenger, MLP, QSARAutores:Jorge E.G., Rayar A.M., Rodríguez M.E.J., Stephen Jones Barigye, Veítia M.S.I.Fuentes:scopusExploring MIA-QSARs' for antimalarial quinolon-4(1H)-imines
ArticleAbstract: A series of quinolon-4(1H)-imines have been recently discovered as antimalarials, targeting both thePalabras claves:MALARIA, multiple linear regression, Multivariate image analysis, PLS-DA, QSAR, Quinolon-4(1H)-iminesAutores:Duarte M.H., Freitas M.P., Stephen Jones BarigyeFuentes:scopusExploring proteasome inhibition using atomic weighted vector indices and machine learning approaches
ArticleAbstract: Ubiquitin–proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradatiPalabras claves:AWV, deep learning, Descriptor, GA, ML, UpsAutores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Rasulev B., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes:scopusElucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective
ArticleAbstract: The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such asPalabras claves:AhR antagonist, CALUX, linear discriminant analysis, POP, QSAR, toxicophoreAutores:Doan T.Q., Giner R.M., Gozalbes R., Jorge E.G., Muller M., Scippo M.L., Stephen Jones BarigyeFuentes:scopusEvolutionary algorithm-based generation of optimum peptide sequences with dengue virus inhibitory activity
ArticleAbstract: Background: There is currently no effective dengue virus (DENV) therapeutic. We aim to develop a genPalabras claves:Dengue Virus, Genetic Algorithm, MM-GBSA, peptide-protein docking, PeptidesAutores:García-De La Vega J.M., Garit J., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:scopusDiscrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity
ArticleAbstract: We recently generalized the formerly alignment-dependent multivariate image analysis applied to quanPalabras claves:aromatase inhibitory activity, discrete Fourier transform, Multivariate image analysis, QSARAutores:Ausina P., Freitas M.P., Garit J., Sola-Penna M., Stephen Jones Barigye, Zancan P.Fuentes:scopusMulti-objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors
ArticleAbstract: Despite recent advances in Computer Aided Drug Discovery and High Throughput Screening, the attritioPalabras claves:4D-QSAR, Benzamide, Boosting Trees, Protein-ligand Docking, ROCK2, Virtual ScreeningAutores:Cardoso Gajo G., da Cunha E., Silva D.R., Stephen Jones BarigyeFuentes:scopusOverlap and diversity in antimicrobial peptide databases: Compiling a non-redundant set of sequences
ArticleAbstract: Motivation: The large variety of antimicrobial peptide (AMP) databases developed to date are charactPalabras claves:Autores:Aguilera-Mendoza L., Liu J., Llorente-Quesada M.T., Salgado J., Stephen Jones Barigye, Tellez-Ibarra R., Yovani Marrero-PonceFuentes:scopusPeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints
ArticleAbstract: We present a novel Java-based program denominated PeptiDesCalculator for computing peptide descriptoPalabras claves:Antimicrobial, Machine learning, peptide, PeptiDesCalculatorAutores:Gómez-Ganau S., Gozalbes R., Serrano-Candelas E., Stephen Jones BarigyeFuentes:scopus