Glucokinase is an enzyme which is responsible for the conversion of glucose to glucose-6-phosphate through ATP-dependent phosphorylation and has a significant role in glycogen synthesis and hepatic glucose production. Allosteric activators of glucokinase could be an attractive approach for the treatment of T2DM (type 2 diabetes mellitus). Recently, an innovative standard “Index of Ideality of Correlation” has been introduced for the estimation of QSAR (quantitative structural activity relationship) model’s potential. In the present work, QSAR models for activators of glucokinase have been developed with target function TF 1 and TF 2 using index of ideality of correlation (IIC). Along with this, prediction of calibration sets for different QSAR models generated for different splits is also categorized as correct and wrong. Moreover, dispersion in the different runs of same split is also explained. The values of criteria R 2 and IIC for best split prepared with target function TF 1 are 0.6554 and 0.7912 and that for TF 2 are 0.9531 and 0.9758, respectively. The models developed with index of ideality of correlation are better than the models generated without index of ideality of correlation. The IIC could be a better criteria option for predictability of QSAR model for glucokinase activators.

中文翻译：

---

相关性理想指数：更好地对葡萄糖激酶激活剂进行 QSAR 建模的统计尺度

葡萄糖激酶是一种酶，负责通过依赖 ATP 的磷酸化将葡萄糖转化为 6-磷酸葡萄糖，并在糖原合成和肝葡萄糖生产中发挥重要作用。葡萄糖激酶的变构激活剂可能是治疗 T2DM（2 型糖尿病）的一种有吸引力的方法。最近，引入了一种创新标准“相关理想指数”，用于估计 QSAR（定量结构活动关系）模型的潜力。在目前的工作中，使用相关理想指数 (IIC) 开发了具有目标函数 TF 1 和 TF 2 的葡萄糖激酶激活剂的 QSAR 模型。与此同时，针对不同分裂生成的不同 QSAR 模型的校准集的预测也被归类为正确和错误。而且，还解释了相同拆分的不同运行中的分散。使用目标函数 TF 1 准备的最佳分裂的标准 R 2 和 IIC 的值分别为 0.6554 和 0.7912，TF 2 的标准值分别为 0.9531 和 0.9758。用相关理想指数建立的模型优于没有理想相关指数的模型。对于葡萄糖激酶激活剂的 QSAR 模型的可预测性，IIC 可能是更好的标准选项。