在这项研究中，利用三种不同的晶体结构实施了基于片段的药物设计方法，特别是从头药物设计，以发现抗乙二醛酶-I酶作为抗癌药物的新的优先支架。这些片段经过进化，表明具有高受体亲和力的潜在抑制剂。所得化合物可作为通过应用不同的基于计算配体的药物设计技术从 ASINEX® 数据库中选择类似化合物的基准。之后，各种基于结构的方法进一步帮助选择潜在的命中。然后，购买了 14 种化合物，并针对 Glo-I 酶进行了体外测试。在测试的 14 个命中中，生物筛选结果显示活性较差，其中 Glo-I 抑制百分比范围为 0-18.70%。化合物19和化合物28的抑制百分比分别为18.70%和15.80%，可以认为是需要进一步优化以转化为先导化合物的命中化合物。

In this study, a fragment-based drug design approach, particularly de novo drug design, was implemented utilising three different crystal structures in order to discover new privileged scaffolds against glyoxalase-I enzyme as anticancer agents. The fragments were evoluted to indicate potential inhibitors with high receptor affinities. The resulting compounds were served as a benchmark for choosing similar compounds from the ASINEX® database by applying different computational ligand-based drug design techniques. Afterwards, the selection of potential hits was further aided by various structure-based approaches. Then, 14 compounds were purchased, and tested in vitro against Glo-I enzyme. Of the tested 14 hits, the biological screening results showed humble activities where the percentage of Glo-I inhibition ranged from 0-18.70 %. Compound 19 and compound 28, whose percentage of inhibitions are 18.70 and 15.80%, respectively, can be considered as hits that need further optimisation in order to be converted into lead-like compounds.