王尔华, 周文培. 芳环上96种常用取代基的Q型聚类分析法J. 药学学报, 1983, 18(9): 665-672.
引用本文: 王尔华, 周文培. 芳环上96种常用取代基的Q型聚类分析法J. 药学学报, 1983, 18(9): 665-672.
WANG Er-hua, ZHOU Wen-pei. Q-MODEL CLUSTER ANALYSIS OF 96 COMMON AROMATIC SUBSTITUENTSJ. Acta Pharmaceutica Sinica, 1983, 18(9): 665-672.
Citation: WANG Er-hua, ZHOU Wen-pei. Q-MODEL CLUSTER ANALYSIS OF 96 COMMON AROMATIC SUBSTITUENTSJ. Acta Pharmaceutica Sinica, 1983, 18(9): 665-672.

芳环上96种常用取代基的Q型聚类分析法

Q-MODEL CLUSTER ANALYSIS OF 96 COMMON AROMATIC SUBSTITUENTS

  • 摘要: 本文对芳环上96种常用取代基采用L(A)、π、FR、σm和σp六种化学结构参数,以相似系数Cosθik作为分类统计量,对取代基进行Q型标准化聚类分析。根据实际需要分成5群、10群及18群。可供药物研究者选择合成对象作参考。本文采用自编ALGOL-60语言程序在国产709机上完成全部计算。

     

    Abstract: In drug design, the large number of possible substituents that might be selected for an initial set of derivatives presents a formidable problem in decision making. By factoring such a set into more or less homogeneous subgroups with respect to various chemical structural parameters of importance, one can focus upon such special considerations as hydrophobic effects, metabolic behavior, or ease of synthesis. If the clusters are formed by an objective procedure such as resemblance coefficient between the points in a parameter space, selecting one derivative from each cluster will tend to give a maximum range in parameter type and help to establish a viable structure-activity relationship more rapidly. In this paper, 96 common aromatic substituents have been clustered into 5,10, and 18 clusters with respect to various combinations of length L (A) in Sterimol system, the lipophilie π constant, electronic Swain and Luptontype F and R constants, σm and σp constants. The dendrogram of classification is also provided. These clusters may be applied to selecting molecules in drug design.

     

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