Androula Pavli, Chrysovalantis Silvestros, Stavros Patrinos, Ioanna Lymperi, Helena C Maltezou
Pre-travel preparation practices among business travellers to tropical and subtropical destinations: results from the Athens International Airport Survey
Travel medicine and infectious disease
study explores research area drug solubility lipid excipients area persistently complex despite recent advancements understanding predicting solubility based molecular structure end research investigated novel descriptor sets employing machine learning techniques understand determinants governing interactions solutes mediumchain triglycerides mcts quantitative structureproperty relationships qspr constructed extended solubility data set comprising 182 experimental values structurally diverse drug molecules including development marketed drugs extract meaningful property relationships four classes molecular descriptors ranging traditional representations complex geometrical descriptions assessed compared terms predictive accuracy interpretability include twodimensional 2d threedimensional 3d descriptors abraham solvation parameters extended connectivity fingerprints ecfps smooth overlap atomic position soap descriptor testing three distinct regularized regression algorithms alongside various preprocessing schemes soap descriptor enabled construction superior performing model terms interpretability accuracy atomcentered characteristics allowed contributions estimated atomic level thereby enabling ranking prevalent molecular motifs influence drug solubility mcts performance separate test set demonstrated high predictive accuracy rmse 050 2d 3d soap abraham solvation descriptors model trained ecfp4 descriptors resulted inferior predictive accuracy lastly uncertainty estimations model introduced assess applicability domains provide information models may extrapolate chemical space thus data may necessary refine datadriven approach predict solubility mcts overall presented approaches enable computationally informed formulation development introducing novel silico approach rational drug development prediction dose loading lipids