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Pbkp_rediction of ADME properties, Part 1: Classification models to pbkp_redict Caco-2 cell permeability using atom-based bilinear indices

Abstract:

The pbkp_rediction of the permeability through cultured Caco-2 cells (an often-used in vitro model for drug absorption) is carried out using theoretical models. Atom-based bilinear indices and linear discriminant analysis (LDA) are used to obtain quantitative models, which discriminate between higher absorption and moderate-poorer absorption compounds, form a database of measured P caco.2from a large data set with 157 structurally diverse compounds. We d velop two LDA models with more than 90% of accuracy for training and test set; the best model presents accuracy of 91.79% and 91.30%, respectively. The results achieved in this work compare favourably with other approaches previously published In the technical literature. The percentage of good correlation was of 80%, In the virtual screening of 241 drugs with the reported values of the percentage of human intestinal absorption (HIA). Finally, we can say that, the present "in silico" method would be a valuable tool in the drug discovery process in order to select the molecules with the greatest chance before synthesis.