The Cambridge Structural Database System and Its Applications in Supramolecular Chemistry and Materials Design

Abstract

Abstract The Cambridge Structural Database (CSD) now records data from more than half a million small‐molecule organic and metal‐organic crystal structures. Together with the database, the complete CSD System comprises (i) software for interrogating all information fields, including 2D and 3D substructure searching, (ii) structure visualization, (iii) analysis of retrieved geometrical information, and (iv) knowledge‐based libraries of intramolecular and intermolecular information. An Internet portal to the CSD is also available. The Mercury structure visualizer is now being onwardly developed with functionality that will aid crystal engineers, supramolecular chemists, and drug development and formulation scientists. The Materials module of Mercury incorporates tools for motif topology searches and crystal packing feature searches, as well as for evaluating crystal packing similarity and for H‐bond propensity analysis, all of which are described and illustrated. It is also shown that CSD‐related software developed for drug discovery has important applications in supramolecular chemistry and crystal engineering and, conversely, that the materials development tools can benefit drug designers. Two final sections illustrate how the CSD can be used to derive predictive descriptors of cocrystal formation, and stress the importance of CSD information in the various stages of computational crystal structure prediction.