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Generative Adversarial Networks (GANs) Based Synthetic Sampling for Pbkp_redictive Modeling
ArticleAbstract: In the present report we evaluate the possible utility of the Generative Adversarial Networks (GANs)Palabras claves:Data Sparsity, Dengue Virus, Generative Adversarial Network, Machine learning, β-Secretase 1Autores:García-De La Vega J.M., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:scopusDiscrete derivatives for atom-pairs as a novel graph-theoretical invariant for generating new molecular descriptors: Orthogonality, interpretation and QSARs/QSPRs on benchmark databases
ArticleAbstract: This report presents a new mathematical method based on the concept of the derivative of a molecularPalabras claves:DIVATI, Event, Frequency matrix, Generalized incidence matrix, Genetic Algorithm, invariant, Molecular descriptors, QSPR, Sub-graph, ToMoCoMD-CARDDAutores:Millán-Cabrera R., Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes: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:scopusMulti-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps
ArticleAbstract: The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computPalabras claves:3D N-linear algebraic descriptors, Distributed computing system, Multi-server architecture, Platform of distributed tasks, QuBiLS-MIDAS, T-arenal, ToMoCoMD-CARDDAutores:Acevedo-Martinez L., Aguilera-Mendoza L., Avdeenko T., César R. García-Jacas, González-Pérez R., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusMolecular Modelling of Potential Candidates for the Treatment of Depression
ArticleAbstract: A lot of research initiatives in the last decades have been focused on the search of new strategiesPalabras claves:antidepressants, drug design, hexahydro-pyrrolo-isoquinoline derivatives, Molecular docking, Structure-activity relationshipsAutores:Fontes Ferreira da Cunha E., Santos-Garcia L., Silva D.R., Stephen Jones BarigyeFuentes:scopusTowards better BBB passage pbkp_rediction using an extensive and curated data set
ArticleAbstract: In the present report, the challenging task of drug delivery across the blood-brain barrier (BBB) isPalabras claves:BBB endpoint, Blood£brain barrier, dragon descriptor, linear discriminant analysis, multiple linear regression, P-Glycoprotein, Quantitative structure pharmacokinetic (property) relationshipAutores:Brito-Sánchez Y., Cherkasov A., Morell Pérez C., Stephen Jones Barigye, Thu H.L.T., Yaber-Goenaga I., Yovani Marrero-PonceFuentes:scopus