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2 ADME property prediction MD simulation can construct dynamic behavior models of drug molecules in physiological environments, quantitatively predicting absorption, distribution, metabolism, and excretion characteristics by calculating parameters such as ligand-membrane protein interactions and binding free energies of metabolic enzymes (Zheng et al., 2021

2019 [cited 2025 Mar 16];9:43845

z siedzib w Waczu (78-600) przy ul

In addition, Shao et al

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