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Choquet integral-based fuzzy molecular characterizations: When global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)
ArticleAbstract: Background: Several topological (2D) and geometric (3D) molecular descriptors (MDs) are calculated fPalabras claves:Aggregation operators, Choquet Integral, Fuzzy measures, LOEIs, LOVIs, Molecular descriptors, QSAR, QuBiLS-MIDAS molecular descriptors, ToMoCoMD-CARDD softwareAutores:César R. García-Jacas, Cortés-Guzmán F., José Suárez-Lezcano, Lisset Cabrera-Leyva, Pupo-Meriño M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopusExploring the QSAR’s pbkp_redictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets
ArticleAbstract: Graph derivative indices (GDIs) have recently been defined over N-atoms (N = 2, 3 and 4) simultaneouPalabras claves:CARDD suite, DIVATI module, feature selection, free and open source software, genetic algorithm, Friedman test for multiple comparisons, graph derivative indices, Keysfinder framework, Molecular descriptors, multiple linear regression, QSAR model, TOMOCOMD systemAutores:Hurtado E., Orozco-Ugarriza M.E., Oscar Martínez Santiago, Ramos Y., Rivera-Borroto O.M., Treto-Suarez M.A., Vergara-Murillo F., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusDistributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra
ArticleAbstract: Advances to the distributed, multi-core and fully cross-platform QuBiLS-MIDAS software v2.0 (http://Palabras claves:chiral molecular descriptor, Choquet Integral, fuzzy membership function, fuzzy molecular descriptor, fuzzy spherical truncation, geometrical (3D) molecular descriptor, GOWA aggregation operator, GOWAWA aggregation operator, QuBiLS-MIDAS software, weighted molecular descriptorAutores:Aguilera-Mendoza L., César R. García-Jacas, José Suárez-Lezcano, Julio E. Terán, Martinez-Rios F.O., Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopusDry selection and wet evaluation for the rational discovery of new anthelmintics
ArticleAbstract: Helminths infections remain a major problem in medical and public health. In this report, atom-basedPalabras claves:Anthelmintic activity, Computational Screening, free and open source software, indazole, LDA-Based QSAR Model, lead generation, non-stochastic and stochastic atom-based bilinear indices, QuBiLs-MAS module, ToMoCoMD-CARDD softwareAutores:Arán V.J., Castañeda Y.G., Garit J., Ibarra-Velarde F., Montenegro Y.V., Pérez-Giménez F., Pham-The H., Thu H.L.T., Torrens F., Vergara F.M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusHigher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusPhysico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
ArticleAbstract: This report examines the interpretation of the Graph Derivative Indices (GDIs) from three differentPalabras claves:17 O-RMN, Activation entropy, Derivative indices, Discrete derivative, Free valence, GDIs, Reactivity, Resonance energy, Structural interpretationAutores:Artiles-Martínez L.M., César H. Zambrano, Fernando Javier Torres, Infante L.V., Maykel Cruz-Monteagudo, Muñiz Olite J.L., Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusQSAR study for the fish toxicity of benzene derivatives
ArticleAbstract: We searched Quantitative Structure-Toxicity models for pbkp_redicting the fish toxicity against PoecPalabras claves:Benzene derivatives, Pc, Poecilia reticulata, QSAR Theory, Replacement methodAutores:Castro E.A., Marrugo H J., Ortiz E.V., Pablo R. Duchowicz, Vivas-Reyes R.Fuentes:scopusQuantitative structure-retention relationships of polychlorinated biphenyls (PCBs) gas chromatographic retention times: A quantum similarity approach
ArticleAbstract: Polychlorinated biphenyls (PCBs) are a series of aromatic compounds which are considered as of majorPalabras claves:Gas chromatography, PCBs, QSRR, Quantum Similarity, TGSAAutores:Anaya-Gil J., Drosos J., Gueto-Tettay C., Luis Rincon, Marrugo J., Vivas-Reyes R.Fuentes:googlescopusTensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods
ArticleAbstract: In this report, a new type of tridimensional (3D) biomacro-molecular descriptors for proteins are prPalabras claves:Autores:César R. García-Jacas, Enrique Terán, Ernesto Contreras-Torres, Fernando Javier Torres, Julio E. Terán, Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopus