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药物设计中的Q型聚类信息群分法研究

周文培,王尔华   

  1. 江苏省计算中心 ;中国药科大学
  • 出版日期:1988-01-20 发布日期:1988-01-20

周文培,王尔华. 药物设计中的Q型聚类信息群分法研究[J]. 数值计算与计算机应用, 1988, 9(1): 1-8.

ON Q-MODEL CLUSTER INFORMATION ANALYSIS IN DRUG DESIGN

  1. Zhou Wen-pei;Wang Er-hua Jiangsu Provincial Computer Center, Nanjing China Pharmaceutical University, Nanjing
  • Online:1988-01-20 Published:1988-01-20
本文从当前药物研究的实际应用出发,在文[1]的基础上,对算法作了适当的改进。文中给药物的化学取代基赋以信息量的概念,并给出取代基的信息量的具体计算公式。在简化相似系数矩阵过程中,采用权重成对组合法,首先以两个取代基夹角余弦cosθ_(jk)(相似
The paper is concerned with the application and improvement of multivariable statisticalmethods in designing new drugs. First, by applying information theory, the concept of in-formation content (IC) for substituents and its calculation formula are given. IC is used asa weight criterion by which one can decide whether and which to choose in the classificationand combination of substituents. This has a definite physico-chemical meaning and is morerational or reasonable than the classical cluster analysis in which the order number of a substi-tuent is made use of as the only criterion of matrix contraction. The cluster information analy-sis conforms with the professional implication of drug design and excels the classical clusteranalysis to some extent. Then the desirable result is shown from the Q-model stepwise clusterinformation analysis of n aliphatic and aromatic substituents. This is very helpful for theproper selection of parameters and synthetic objects in drug design so as to develop and syn-thesize expected compounds and make a better drug design with a smaller quantity of work.
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[1] 王尔华,周文培,芳环上96种常用取代基的Q型聚类分析法,药学学报,18:9(1983) ,665-672.
[2] Martin YC et al. J Med chem 22(7) : 784, (1979) .
[3] Topliss JG et al., J Med chem 22(10) : 1238, (1979) .
[4] De ckered H. et al, J Pharm. Sci 66(9) , 1977.
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