Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors

The efficiency of the drug discovery process can be significantly improved using design techniques to maximize the diversity of structure databases or combinatorial libraries. Here, several physicochemical descriptors were investigated to quantify molecular diversity. Based on the 2D or 3D topological similarity of molecules, the relationship between physicochemical metrics and biological activity was studied to find valid descriptors. Several...