几种参数在相似度计算中的应用

Many Methods Applied in Molecular Similarity

把几种量化参数、Am指数、电拓扑指数和分子形状指数等拓扑指数应用于一组农药作分子相似度的计算 ,由计算结果来看 ,量化参数所得结果较好。

In this paper several methods to derive the descriptors for molecular similarity have been suggested, and applied to the pesticides. The results were satisfactory and shown that the quantum chemistry method was superior to the others.