药物的定量构效关系的方法学研究——改进的逐步回归算法

STUDIES ON THE METHODOLOGY OF QSAR——AN IMPROVED STEPWISE REGRES SION ANALYSIS

摘要: 在定量的构效关系研究中,多重回归分析选人的参数,多是用穷举所有方程实现的。本文提出一种改进的逐步回归算法,计算实例表明,是个行之有效的方法。

Abstract: An improved multiple stepwise regression analysis for the quantitative structureactivity relationship was developed, so as to simplify the computation and save the computer time. The method is different from the usual stepwise regression analysis, and the all-equation approach in multiple regression analysis.