Chemical Structure Databases in Drug Discovery

Biologically active and approved molecules have attracted great interest from scientists working in the therapeutic area. This has greatly increased the pressure on the pharma and life science industry in fueling new molecules to the market. Chemical structure database, the backbone of cheminformatics and the bioinformatics industry, has warehoused millions of active and non-active molecules/ligands/derivatives of drug compounds. Numerous public and private chemical databases support the drug discovery projects by contributing their data source in terms of 2D, 3D structure, and annotation reports in development of effective therapeutic projects. In this chapter, the authors discuss important chemical structure databases and their diverse dataset utilization in drug discovery projects.