• 论文 •

### Kubinyi双线模型在药物构-效关系分析中的应用研究

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

### 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

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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