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Higher-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:googlescopusIn silico assessment of ADME properties: Advances in Caco-2 cell monolayer permeability modeling
ReviewAbstract: One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substanPalabras claves:Adme, Biopharmaceutics classification system (BCS), Caco-2 cell permeability, Human intestinal absorption, In vitro-in vivo correlation (IVIVC), QSAR/QSPRAutores:Garit J., Gerardo M. Casañola-Martin, Nam N.H., Pérez M.A.C., Pham-The H., Rasulev B., Thu H.L.T.Fuentes:scopusLearning from multiple classifier systems: Perspectives for improving decision making of QSAR models in medicinal chemistry
ReviewAbstract: Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chePalabras claves:Artificial Neural Network, Ensemble design, Histone deacetylase, Histone deacetylase (HDAC) inhibitors, Multiple classifier system, Quantitative structure –activity relationships (QSAR)Autores:Garit J., Gerardo M. Casañola-Martin, Hai D.T., Karel Diéguez-Santana, Nam N.H., Nga D.V., Pham-The H., Thu H.L.T., Yovani Marrero-PonceFuentes:googlescopus