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 under- stood. Standard FPs can also be subjected to engineering techniques to tune them for specific search applications.
Jürgen Bajorath
D015195:Drug Design; D048088:Informatics; D015394:Molecular Structure; D013678:Technology, Pharmaceutical / Q000379:methods