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Ligand binding constants of the cucurbit[7]uril predicted with molecular docking: A theoretical study

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A binding stability order predicting, molecular docking based fast technique was developed for host–guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the ±0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules. |