Abstract：
The optimal structure of synthetic glycopolymers for GM1 mimetics was determined through Bayesian optimization. The interactions of glycopolymers carrying galactose and neuraminic acid units in different compositions with cholera toxin B subunit (CTB) were assessed by an enzyme-linked immunosorbent assay (ELISA). Gaussian process regression, using the ELISA results, predicted the composition of glycopolymers that would exhibit stronger interactions with CTB. Following five cycles of optimization, the glycopolymers carrying 60 mol% galactose and 25 mol% neuraminic acid demonstrated an IC50 value of 75 μM for CTB, representing the lowest value among the synthesized glycopolymers.
摘要：
通过贝叶斯优化确定了GM1模拟物的合成糖共聚物的最佳结构。通过酶联免疫吸附测定（ELISA）评估了不同组合物中携带半乳糖和神经氨酸单元的糖共聚物与霍乱毒素B亚基（CTB）的相互作用。高斯过程回归，使用ELISA结果，预测了将表现出与CTB更强相互作用的糖共聚物的组成。经过五个周期的优化，含有60摩尔%半乳糖和25摩尔%神经氨酸的糖共聚物对CTB的IC50值为75μM，代表合成的糖共聚物中的最低值。
