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SAR and QSAR in Environmental Research(2)
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Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree
ArticleAbstract: Chagas disease is endemic to 21 Latin American countries and is a great public health problem in thaPalabras claves:Anti-chagasic action, Chagas disease, classification tree, TRYPANOSOMA CRUZI, Virtual ScreeningAutores:Garit J., Pérez-Doñate V., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Torrens F.Fuentes:scopusA simple method to pbkp_redict blood-brain barrier permeability of drug-like compounds using classification trees
ArticleAbstract: Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challePalabras claves:blood-brain barrier, classification tree, molecular descriptor, Neuropharmaceuticals, Quantitative Structure-Activity Relationship, WEKAAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Stephen Jones Barigye, Thu H.L.T.Fuentes:scopusExploring different strategies for imbalanced ADME data problem: case study on Caco-2 permeability modeling
ArticleAbstract: In many absorption, distribution, metabolism, and excretion (ADME) modeling problems, imbalanced datPalabras claves:ADME modeling, Biopharmaceutics classification system, Caco-2 cell permeability, Cost-sensitive learning, Resampling technique, Support Vector MachineAutores:Bermejo M., Garrigues T., Gerardo M. Casañola-Martin, González-Álvarez I., Nguyen-Hai N., Pérez M.A.C., Pham-The H., Thu H.L.T.Fuentes:scopusDry selection and wet evaluation for the rational discovery of new anthelmintics
ArticleAbstract: Helminths infections remain a major problem in medical and public health. In this report, atom-basedPalabras claves:Anthelmintic activity, Computational Screening, free and open source software, indazole, LDA-Based QSAR Model, lead generation, non-stochastic and stochastic atom-based bilinear indices, QuBiLs-MAS module, ToMoCoMD-CARDD softwareAutores:Arán V.J., Castañeda Y.G., Garit J., Ibarra-Velarde F., Montenegro Y.V., Pérez-Giménez F., Pham-The H., Thu H.L.T., Torrens F., Vergara F.M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusLearning 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:googlescopusQuantitative structure–activity relationship analysis and virtual screening studies for identifying HDAC2 inhibitors from known HDAC bioactive chemical libraries
ArticleAbstract: Histone deacetylases (HDAC) are emerging as promising targets in cancer, neuronal diseases and immunPalabras claves:chemoinformatics, Histone deacetylase inhibitor, Machine learning, quantitative structure–activity relationship, Virtual ScreeningAutores:Gerardo M. Casañola-Martin, Karel Diéguez-Santana, Ngoc N.T., Nguyen-Hai N., Pham-The H., Thu H.L.T., Vu-Duc L.Fuentes:googlescopus