A hybrid evaluation of the intestinal absorption performance of compounds from molecular structure
Mengke Sheng,
Lina Ma,
Zhixun Li
et al.
Abstract:Intestinal absorption of compounds is significant in drug research and development. To evaluate this efficiently, a method combining mathematical modeling and molecular simulation was proposed, from the perspective of molecular structure. Based on the quantitative structure–property relationship study, the model between molecular structure and their apparent permeability coefficients was successfully constructed and verified, predicting intestinal absorption of drugs and interpreting decisive structural factor… Show more
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