Mostrando 10 resultados de: 13
Publisher
Molecular Diversity(2)
Bulletin of the Chemical Society of Japan(1)
Chemical Physics Letters(1)
Current Computer-Aided Drug Design(1)
FEBS Journal(1)
Área temáticas
Ciencias de la computación(6)
Programación informática, programas, datos, seguridad(3)
Química física(3)
Química orgánica(2)
Bioquímica(1)
Área de conocimiento
Relación cuantitativa estructura-actividad(3)
Aprendizaje automático(2)
Bioquímica(2)
Descubrimiento de fármacos(2)
Optimización matemática(2)
Objetivos de Desarrollo Sostenible
ODS 3: Salud y bienestar(13)
ODS 9: Industria, innovación e infraestructura(13)
Origen
scopus(13)
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusBond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
ArticleAbstract: Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novelPalabras claves:2-furylethylene, Alkyl-alcohol, Antibacterial activity, edge-adjacency matrix, linear drisciminant analysis, multiple linear regression, nonstochastic and stochastic bond-based bilinear indices, octane isomers, Physicochemical properties, QSPR/QSAR model, stochastic edge-adjacency matrix, ToMoCoMD-CARDD softwareAutores:Díaz Y.E., García-Domenech R., Gerardo M. Casañola-Martin, Martínez E., Pérez-Giménez F., Rodríguez-Borges J.E., Yovani Marrero-PonceFuentes:scopusAnalysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the prediction of proteasome inhPalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes: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:scopusExtended GT-STAF information indices based on Markov approximation models
ArticleAbstract: A series of novel information theory-based molecular parameters derived from the insight of a molecuPalabras claves:Autores:Alfonso-Reguera V., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusIn silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
ArticleAbstract: In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteriPalabras claves:Antibacterial activity, Atom-based bilinear index, linear discriminant analysis, QSAR, ToMoCoMD-CARDD software, Virtual ScreeningAutores:Acevedo-Barrios R., Arán V.J., García-Bernal M., García-De La Vega J.M., García-Domenech R., Garit J., Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusStructural and physicochemical interpretation of GT-STAF information theory-based indices
ArticleAbstract: The underlyi ng structural and physicochemical interpretation of the recently defined information inPalabras claves:Autores:Freitas M.P., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-Ponce, Zupan J.Fuentes:scopusMulti-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway
ArticleAbstract: The ubiquitin–proteasome pathway (UPP) plays an important role in the degradation of cellular proteiPalabras claves:CHEMBL, Moving averages, Multi-scale and multi-output models, multi-target, QSAR, Ubiquitin–proteasome pathway inhibitorsAutores:Abad C., Gerardo M. Casañola-Martin, González‐díaz H., Merino-Sanjuán M., Pérez-Giménez F., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusShannon's, mutual, conditional and joint entropy information indices: Generalization of global indices defined from local vertex invariants
ArticleAbstract: A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on thPalabras claves:Conditional entropy, Frequency matrix, Joint entropy, Mutual entropy, Principal Component Analysis, QSPR, Shannon's entropy, Structural descriptor, SubgraphAutores:Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusQSPR/QSAR studies of 2-furylethylenes using bond-level quadratic indices and comparison with other computational approaches
ArticleAbstract: The recently introduced, non-stochastic and stochastic quadratic indices (Marrero-Ponce et al. J. CoPalabras claves:2-furylethylene, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, QSPR/QSAR model, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Echeverría-Díaz Y., Martínez-Albelo E.R., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopus