A hybrid evaluation of the intestinal absorption performance of compounds from molecular structure
Chemical Biology and Drug Design
JULY 5, 2024
The QSPR model accurately predicted the intestinal absorption of molecules, and the computer simulation found the mechanism of molecular structure affecting intestinal absorption. 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.
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