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Machine 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:googlescopusPbkp_rediction of ADME properties, Part 1: Classification models to pbkp_redict Caco-2 cell permeability using atom-based bilinear indices
ArticleAbstract: The pbkp_rediction of the permeability through cultured Caco-2 cells (an often-used in vitro model fPalabras claves:'In silico' modelling, Atom-based bilinear indices, Caco-2 cell, Computational ADME, Human intestinal absorption, Virtual ScreeningAutores:Abad C., Cañizares-Carmenate Y., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusPbkp_rediction of caco-2 cell permeability using bilinear indices and multiple linear regression
ArticleAbstract: The qualitative relationship between in vitro Caco-2 cellular transport and in vivo drug permeabilitPalabras claves:Adme, bilinear indices, Caco-2 cell, QSAR, ToMoCoMD-CARDDAutores:Cañizares-Carmenate Y., Garit J., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:googlescopus