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scopus(16)
Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach
ArticleAbstract: The increasing interest in bioactive peptides with therapeutic potentials has been reflected in a laPalabras claves:Autores:Aguilera-Mendoza L., Beltran J.A., Brizuela C.A., César R. García-Jacas, Chavez E., Guillen-Ramirez H.A., Yovani Marrero-PonceFuentes:scopusConformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators
ArticleAbstract: Epigenetic drug discovery is a promising research field with growing interest in the scientific commPalabras claves:3D molecular descriptors, Applicability domain, Bromodomains, epigenetic drug discovery, QSAR, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Martinez-Mayorga K., Medina-Franco J.L., Yovani Marrero-PonceFuentes:scopusGOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding
ArticleAbstract: A different perspective to compute global weighted definitions of molecular descriptors from the conPalabras claves:3D molecular descriptors, Aggregation operators, data fusion, LOEIs, LOVIs, OWA aggregation operator, OWAWA aggregation operator, QuBiLS-MIDAS, WA aggregation operatorAutores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Lisset Cabrera-Leyva, Yovani Marrero-PonceFuentes:scopusEnhancing Acute Oral Toxicity Predictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes
ArticleAbstract: Quantitative structure-activity relationships (QSAR) are introduced to predict acute oral toxicity (Palabras claves:Autores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Martinez-Mayorga K., Martinez-Rios F.O., Pupo-Meriño M., Yovani Marrero-PonceFuentes:scopusEnsemble Models Based on QuBiLS-MAS Features and Shallow Learning for the Prediction of Drug-Induced Liver Toxicity: Improving Deep Learning and Traditional Approaches
ArticleAbstract: Drug-induced liver injury (DILI) is a key safety issue in the drug discovery pipeline and a regulatoPalabras claves:Autores:César R. García-Jacas, Jose R. Mora, Suarez Causado A., Yovani Marrero-PonceFuentes:scopusExamining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets
ArticleAbstract: Background: Recently, novel 3D alignment-free molecular descriptors (also known as QuBiLS-MIDAS) basPalabras claves:3D-QSAR, multiple linear regression, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Ernesto Contreras-Torres, Lisset Cabrera-Leyva, Pupo-Meriño M., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusQuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
ArticleAbstract: Background: In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characteriziPalabras claves:Atom/bond-based molecular descriptor, Bilinear and quadratic indices, Double stochastic, free and open source software, Linear, Mutual probability matrices, Non-stochastic, QSAR, QuBiLS-MAS, Simple stochastic, ToMoCoMD-CARDDAutores:César R. García-Jacas, Martinez-Mayorga K., Morell Pérez C., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Valdés-Martiní J.R., Vaz D‘Almeida Y.S., Yovani Marrero-PonceFuentes:scopusPharmacophoric sites of anticancer metal complexes located using quantum topological atomic descriptors
ArticleAbstract: In this paper, we present a new set of topological atomic descriptors (TAD) to identify pharmacophorPalabras claves:Atomic descriptors, Cáncer, Cooper complex, QCT, QSAR, QTAIM, Quantum topologicalAutores:Almada-Monter R., César R. García-Jacas, Cortés-Guzmán F., Galindo-Murillo R., García-Ramos J.C., Ramírez-Palma L.G.Fuentes:scopusPredicting reactive sites with quantum chemical topology: Carbonyl additions in multicomponent reactions
ArticleAbstract: Quantum Chemical Topology (QCT) is a well established structural theoretical approach, but the develPalabras claves:Autores:Carpio-Martínez P., César R. García-Jacas, Cortés-Guzmán F., Ramírez-Palma D.I.Fuentes:scopusN-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?
ArticleAbstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLSPalabras claves:3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysisAutores:César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopus