Johnson M
Computational Chemistry, Upjohn Laboratories, Kalamazoo, Michigan 49001.
J Biopharm Stat. 1993 Sep;3(2):203-36. doi: 10.1080/10543409308835060.
Structure-activity problems are characterized by the topological and topographical character of the structural information determining the activity. Traditional statistical methodology requires that this predictive information be mapped to a vector space. To circumvent this vexing conversion of structural information to vector form, the edge-deletion metric is defined on the space of chemical graphs that defines the topology of the molecules. This paper proposes structure-activity maps and transformation-effect maps for directly visualizing the structure-activity relationships. The maps are illustrated using the hypotensive activities of clonidine analogs and the sweet taste of Perillartine analogs.
构效关系问题的特点是决定活性的结构信息具有拓扑和地形特征。传统的统计方法要求将这种预测信息映射到向量空间。为了避免将结构信息烦人的转换为向量形式，在定义分子拓扑结构的化学图空间上定义了边删除度量。本文提出了直接可视化构效关系的构效图和转化效果图。使用可乐定类似物的降压活性和紫苏葶类似物的甜味来说明这些图。
