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基于最大相关性-最小冗余性方法(mRMR),对27个乙酰胆碱酯酶(AchE)抑制剂进行了特征变量筛选,获得了14个变量。然后,采用支持向量机回归(SVR)方法研究了这27个化合物的定量构效关系。通过留一法交叉验证进行评估,其平均相对误差MRE=2.72%,均方根误差RMSE=0.273,q~2=0.936。最后,通过敏感性分析发现,特征变量logP与药物活性呈负相关,refractivity和water accessible surface area与药物活性呈正相关。
Based on the maximal correlation - minimum redundancy method (mRMR), 27 AchE inhibitors were screened by eigenvectors, and 14 variables were obtained. Then, the quantitative structure-activity relationship of these 27 compounds was studied by support vector machine regression (SVR). By leaving a cross validation method for evaluation, the average relative error MRE = 2.72%, root mean square error RMSE = 0.273, q ~ 2 = 0.936. Finally, sensitivity analysis revealed that logP was negatively correlated with drug activity, while refractivity and water accessible surface area were positively correlated with drug activity.