宋宝连, 丁勇, 黄大贶, 吴国沛, 郭争鸣, 彭司勋. 定量药物设计中病态矩阵理化指标剔除法J. 药学学报, 1992, 27(7): 492-497.
引用本文: 宋宝连, 丁勇, 黄大贶, 吴国沛, 郭争鸣, 彭司勋. 定量药物设计中病态矩阵理化指标剔除法J. 药学学报, 1992, 27(7): 492-497.
BL Song, Y Ding, DK Huang, GP Wu, ZM Guo, SX Peng. REJECTION OF PHYSICO-CHEMICAL INDICES FOR PATHOLOGICAL MATRIX IN A QUANTITATIVE DRUG DESIGNJ. Acta Pharmaceutica Sinica, 1992, 27(7): 492-497.
Citation: BL Song, Y Ding, DK Huang, GP Wu, ZM Guo, SX Peng. REJECTION OF PHYSICO-CHEMICAL INDICES FOR PATHOLOGICAL MATRIX IN A QUANTITATIVE DRUG DESIGNJ. Acta Pharmaceutica Sinica, 1992, 27(7): 492-497.

定量药物设计中病态矩阵理化指标剔除法

REJECTION OF PHYSICO-CHEMICAL INDICES FOR PATHOLOGICAL MATRIX IN A QUANTITATIVE DRUG DESIGN

  • 摘要: 在定量药物设计中,各理化指标Xi及生物活性Y之间的相关矩阵往往呈病态,求得的回归方程不稳定。本文绘出一种寻求稳定方程的方法:选择一个适当的临界值α(0<α<1),找出大于或等于临界值α的相关系我及所涉及的指标,剔除其中部分指标。将剩下的指标作逐步回归,从而得到了稳定的回归方程。

     

    Abstract: In a quantitative drug design, correlation coefficient matrix of physico-chemical indices Xi is often pathological when there indices are highy correlated. Theregression equation of biological activity Y about there indices Xi obtained in this case isnot stable. In this paper, a method is given to obtain a stable regression equation:giving acritical valne α and finding out the indices among which correlation coefficient is not lessthen α, The following are the rules to reject some of them. If Xi and Xj is highly correlated(|rij|≥α, rij is the correlation coefficient of Xi and Xj, and |rin|>|rjn|(rin and rjn are correlation coefficients of Xi and Xj about Y, respectively), then the index Xj is rejected, other-wise, Xi is rejected. Stable equation can be obtained by stepwise regression with the re-maining indices.

     

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