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Exploring 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:scopusMulti-criteria decision making: The best choice for the modeling of chemicals against hyper-pigmentation?
ArticleAbstract: Classifier ensembles appeared to be powerful alternative for handling a difficult problem. It is rapPalabras claves:Depigmenting agent, Machine learning technique, Multi-classifier system, QSAR model, Virtual ScreeningAutores:Cruz I.B., Gerardo M. Casañola-Martin, Nguyen-Hai N., Nguyen-Thanh H., Pham-The H., Thanh T.B., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusQuantitative 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