• 论文 •

### 药物设计中的Q型聚类信息群分法研究

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

### 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

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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