Fragment-type descriptors are effective and widely used tools in computer-aided drug discovery. This book introduces a novel method that departs from traditional fragment design schemes. Fragment profiles of molecules are generated by random deletion of bonds. Such profiles can be mined for substructures associated with different compound classes.
For the analysis of molecular similarity relationships, the profiles are quantitatively compared using entropy-based metrics. Similarity searching experiments on compound classes with varying structural diversity produce promising results, in...