Mostrando 10 resultados de: 16
Publisher
Molecular Diversity(3)
Journal of Chemical Information and Modeling(2)
Scientific Reports(2)
Bioinformatics(1)
Combinatorial Chemistry and High Throughput Screening(1)
Área temáticas
Ciencias de la computación(6)
Química física(4)
Bioquímica(2)
Enfermedades(2)
Programación informática, programas, datos, seguridad(2)
Área de conocimiento
Bioquímica(4)
Ciencias de la computación(4)
Ingeniería química(3)
Cáncer(2)
Optimización matemática(2)
Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems
ArticleAbstract: Applications of computational methods to predict binding affinities for protein/drug complexes are rPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusGene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis
ArticleAbstract: Consensus strategy was proved to be highly efficient in the recognition of gene-disease association.Palabras claves:Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Cesar Paz-y-Miño, Eduardo Tejera, González‐díaz H., Munteanu C.R., Sierra A.P., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:googlescopusGeneralized molecular descriptors derived from event-based discrete derivative
ReviewAbstract: In the present study, a generalized approach for molecular structure characterization is introduced,Palabras claves:Atom-based derivative index, Discrete derivative, DIVATI, Event criterion, Fingerprint, Frequency matrix, PCa, QSAR/QSPR, ToMoCoMD-CARDDAutores:Cabrera R.M., César H. Zambrano, Fernando Javier Torres, Giménez F.P., López Y.M., Maykel Cruz-Monteagudo, Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Torrens F., Yaber-Goenag I., Yovani Marrero-PonceFuentes:googlescopusIMMAN: free software for information theory-based chemometric analysis
ArticleAbstract: Abstract: The features and theoretical background of a new and free computational program for chemomPalabras claves:chemometric analysis, classification, Computational program, feature selection, IMMAN, Information-theoretic functionAutores:César R. García-Jacas, Pérez-Giménez F., Stephen Jones Barigye, Urias R.W.P., Valdés-Martiní J.R., Yovani Marrero-PonceFuentes: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:scopusExtending graph (discrete) derivative descriptors to N-tuple atom-relations
ArticleAbstract: In the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) isPalabras claves:Autores:Cabrera R.M., De León J.O.G., Martínez L.M.A., Pérez-Giménez F., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes: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:scopusQuBiLS-MIDAS: A parallel free-software for molecular descriptors computation based on multilinear algebraic maps
ArticleAbstract: The present report introduces the QuBiLS-MIDAS software belonging to the ToMoCoMD-CARDD suite for thPalabras claves:3D N-linear indices, chemical development kit, double stochastic and mutual probability matrices, Java language, N-tuple simple stochastic, N-tuple spatial-(Dis)similarity matrix, QuBiLS-MIDAS, scalability, Speed up, ToMoCoMD-CARDDAutores:Acevedo-Martínez L., César R. García-Jacas, Ernesto Contreras-Torres, Stephen Jones Barigye, Valdés-Martiní J.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: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:scopus