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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:scopusMulti-output model with Box–Jenkins operators of linear indices to pbkp_redict 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:scopusNovel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
ArticleAbstract: The present work is devoted to the development and application of a multi-agent Quantitative StructuPalabras claves:Atom-based bilinear index, coumarin, In silico identification, In vitro corroboration, linear discriminant analysis, OECD principle, QSAR model, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Parmar V.S., Rescigno A., Saso L., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusIMMAN: 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:scopusMachine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
ArticleAbstract: Abstract: With the advancement of combinatorial chemistry and big data, drug repositioning has boomePalabras claves:Angiotensin-converting enzyme, Artificial Intelligence, docking, Machine learning, Neutral endopeptidase, Thermolysin, Virtual ScreeningAutores:Cañizares-Carmenate Y., Garit J., Hernández-Rodríguez E.W., MacLeod Carey D., Mena-Ulecia K., Perera-Sardiña Y., Torrens F., Yovani Marrero-PonceFuentes:googlescopusTrends in information theory-based chemical structure codification
ReviewAbstract: This report offers a chronological review of the most relevant applications of information theory inPalabras claves:Chemical structure, Conditional and joint entropies, Information indices, information theory, Mutual, Shannon's entropy, Statistical patternAutores:Bonchev D., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusWhen global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler?
ArticleAbstract: Abstract: In this report, we introduce a set of aggregation operators (AOs) to calculate global andPalabras claves:aggregation operator, Atom weight vector, MD-LOVIs software, molecular descriptor, No free lunch theorem, PCa, QSP(A)R, Shannon entropyAutores:César H. Zambrano, Enrique Terán, Fernando Javier Torres, Oscar Martínez Santiago, Stephen Jones Barigye, Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopus