机构地区: 兰州大学化学化工学院
出 处: 《化学学报》 2006年第5期415-422,共8页
摘 要: 应用启发式方法和支持向量机方法建立了70种药物与血浆蛋白结合率的定量构效关系模型,研究了分子结构对药物与血浆蛋白结合率的影响.两种方法均得到了较好的结果,交互检验的相关系数平方分别为0.80和0.82;通过对模型的稳定性和预测能力比较,支持向量机建立的QSAR模型能够更好地预测药物与血浆蛋白结合率. The binding rate to human plasma protein for 70 diverse drugs was modeled using the descriptors calculated from the molecular structure along with a quantitative structure-activity relationship (QSAR) technique. The heuristic method (HM) and support vector machine (SVM) were utilized to construct the linear and nonlinear prediction models, leading to a good cross-validation correlation coefficient RCV^2 of 0.80 and 0.82, respectively. By comparison the stability with prediction ability of the models, it was found that support vector machine was a good method for predicting the binding rate of drug to human plasma protein.
关 键 词: 定量构效关系 血浆蛋白结合率 支持向量机 启发式回归方法
领 域: [理学] [理学] [航空宇航科学与技术] [航空宇航科学技术]