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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:scopusAlignment-Free Antimicrobial Peptide Pbkp_redictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set
ArticleAbstract: In the last two decades, a large number of machine-learning-based pbkp_redictors for the activitiesPalabras claves:Autores:Brizuela C.A., César R. García-Jacas, Gilson M.K., Pinacho-Castellanos S.A.Fuentes:scopusExamining the pbkp_redictive 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: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: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:scopusNovel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
ArticleAbstract: A new family of alignment-free 3D descriptors based on TOMOCOMD-CARDD framework has been designed, nPalabras claves:3D-linear index, QSPR study, ToMoCoMD-CARDD, Variability analysisAutores:Alvarado Y.J., Ariza-Rico H., César R. García-Jacas, Cubillan N., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusHandcrafted versus non-handcrafted (self-supervised) features for the classification of antimicrobial peptides: Complementary or redundant?
ArticleAbstract: Antimicrobial peptides (AMPs) have received a great deal of attention given their potential to becomPalabras claves:Antimicrobial peptides, deep learning, Explainable artificial intelligence, handcrafted features, Non-handcrafted features, self-supervision, shallow learningAutores:Brizuela C.A., César R. García-Jacas, García-González L.A., Martinez-Rios F.O., Tapia-Contreras I.P.Fuentes:scopusLEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs
ArticleAbstract: Novel 3D protein descriptors based on bilinear, quadratic and linear algebraic maps in Rn are proposPalabras claves:3D-protein descriptor, aggregation operator, Amino acid interaction, folding rate, Machine learning, METRICS, Normalization procedure, Protein structural classes, Two-linear algebraic formsAutores:César R. García-Jacas, Cubillan N., Ernesto Contreras-Torres, Julio E. Terán, Pérez-Giménez F., Valdés-Martiní J.R., Yovani Marrero-Ponce, Yunierkis Perez-CastilloFuentes:scopusSelf-Scheduling for a Heterogeneous Distributed Platform
ArticleAbstract: We discuss schedulers for a heterogeneous distributed platform, designed to execute a variety of tasPalabras claves:Heterogeneous distributed system, Resilient distributed computing, Self-scheduling, Task schedulingAutores:Acevedo-Martinez L., César R. García-Jacas, García-González L.A., Roose D., Trujillo-Rasuá R.A.Fuentes: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:scopus