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The computational workflow typically involved: Target structure analysis : Using crystallographic data and homology modeling to understand GLP-1 receptor binding sites Virtual compound screening : Computational assessment of thousands of candidate molecules Binding affinity prediction : Calculation of theoretical binding energies and interaction patterns Pharmacophore modeling : Identifying essential structural features for receptor activation Structure optimization : Iterative refinement based on computational predictions These computational approaches dramatically reduced the time and resources needed to identify promising candidates, allowing researchers to focus wet-lab validation efforts on molecules with the highest probability of success

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doi: 10.1016/j.clnu.2023.12.011 144 WeiYLiJLiJLiuCGuoXLiuZet al

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