The Cambridge Structural Database: experimental three‐dimensional information on small molecules is a vital resource for interdisciplinary research and learning

Abstract

AbstractCrystal structure determination is the method of choice for the analysis of novel chemical compounds from monatomic metals to proteins and viruses, with some 700,000 crystal structures published so far. Of these, over 500,000 (70%) are carbon‐containing organic and metal‐organic small molecules, for which experimental three‐dimensional (3D) numerical results are stored in the Cambridge Structural Database (CSD), together with two‐dimensional chemical structure information and text and numerical fields that record chemical and physical properties. The CSD is fully searchable using an Internet search engine or specialist‐distributed software that provides advanced facilities for structure display and data analysis, including many special features for understanding molecular recognition processes such as protein–ligand interactions. Two knowledge bases derived from the CSD provide immediate access to information on intramolecular geometry and intermolecular interactions. CSD information is heavily used in academic and industrial research that relies on knowledge of 3D molecular geometry and intermolecular interactions, for example, in structural chemistry and biology, drug discovery, materials design and development, and in crystallography itself. As a teaching tool, the CSD has a fundamental role to play in illustrating the 3D chemical concepts that are essential for those who study chemistry as a principal or subsidiary subject. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 368–376 DOI: 10.1002/wcms.35This article is categorized under: Computer and Information Science > Chemoinformatics