Use of mathematical structural invariants in analyzing combinatorial libraries: a case study with psoralen derivatives.

In this paper, calculated topological indices have been used to cluster a large virtual library of 12 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.