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Kubinyi双线模型在药物构-效关系分析中的应用研究

周文培,王尔华   

  1. 江苏省计算中心 ;中国药科大学
  • 出版日期:1988-02-20 发布日期:1988-02-20

周文培,王尔华. Kubinyi双线模型在药物构-效关系分析中的应用研究[J]. 数值计算与计算机应用, 1988, 9(2): 120-124.

AN APPLICATION OF KUBINYI BILINEAR MODEL IN THE ANALYSIS OF STRUCTURE-ACTIVITY RELATIONSHIPS OF DRUGS

  1. Zhou Wen-pei;Wang Er-hua Jiangsu Provincial Computer Center, Nanjing Chian Pharmaccunical University, Nanjing
  • Online:1988-02-20 Published:1988-02-20
本文扼要地介绍了单变量的Kubinyi双线模型方程及其Taylor系列迭代法的计 算步骤,在此基础上给出了m维空间中双线模型的一般形式,并将模型中的双线性项由人为指定的变量承担而改进为从m个变量中挑选,且给出具体的原则和算法。最后应用本文的方法分别计算了35个三嗪类抗癌化合物和64个肿瘤抑制剂的化学结构信息对二氢叶酸还原酶的定量影响,得到满意的结果,药物研究者根据拟合的二线模型,便能合理选择新的取代基,以利设计疗效更好的二氢叶酸还原酶抑制剂抗癌药。
The kubinyi bilinear model equation with one single variable, i.e. Log 1/c=a log P-b log(β p+1)+c. and the calculation steps for its Taylor series iteration are briefly introduced.Then, the general pattern of the bilinear model in an m dimensional space is given, i.e.y=a_0+a_1x_1+…+a_jx_1+blog(β·10~(x_j)+1)+a_(j+1)x_(j+1)+ … + a_mx_m.In the past, the non-linear term was merely assigned in the Kubinyi bilinear model, but it nowcan be selected from m variables according to the needs by our procedures. The calculationsshow that the procedures are practical and feasible, Finally, the improved model is usedto calculate respectively the quantitative influence of 35 antitumour compounds (triazines)and 64 cancer inhibitors on dihydrofolate reductase (DHPR). The results are satisfactory.With the help of the Kubinyi bilinear model, one may choose new chemical substituents moreproperly, design more active antitumours of DHFR.
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[1] LiRL et al., J Med cbem 24: 538; 1981.
[2] Hatha Way BA et al., J Med chem 27 (2) : 144, 1984.
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