Molecular crime scene investigation – dusting for fingerprints

In chemoinformatics and drug design, fingerprints (FPs) are defined as string representations of molecular structure and properties and are popular descriptors for similarity searching. FPs are generally characterized by the simplicity of their design and ease of use. Despite a long history in chemoinformatics, the potential and limitations of FP searching are often not well understood. Standard FPs can also be subjected to engineering techniques to tune them for specific search applications.