Basak Subhash C, Mills Denise, Gute Brian D, Balaban Alexandru T, Basak Kanika, Grunwald Gregory D
Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA.
Curr Comput Aided Drug Des. 2010 Dec;6(4):240-51. doi: 10.2174/1573409911006040240.
In this paper, calculated topological indices have been used to cluster a large virtual library of 12⁵ psoralen derivatives into 25 clusters in an effort to select a subset of mutually dissimilar structures from a large collection of molecules. Inspection of the 25 structures, one closest to the respective centroid of each cluster, shows that the molecules are structurally more diverse as compared to a subset of 25 selected randomly. It is expected that such methods based on easily calculated descriptors may find applications in new drug discovery from the analysis of libraries of interesting lead compounds.
在本文中，已使用计算出的拓扑指数将一个包含12⁵个补骨脂素衍生物的大型虚拟库聚类为25个簇，以便从大量分子中选择一组相互不同的结构子集。检查这25个结构（每个簇中最接近各自质心的一个）表明，与随机选择的25个子集相比，这些分子在结构上更加多样。预计这种基于易于计算的描述符的方法可能会在从有趣的先导化合物库分析中发现新药方面找到应用。
