Cambridge Structural Database ( CSD ) – Drug Discovery Through Data Mining & Knowledge‐Based Tools
Francesca Stanzione, Rupesh V. Chikhale, Laura Friggeri · 2024
There are very few knowledge-based and data-driven tools, and those that are available play a very important role in the drug discovery process. The Cambridge Structural Database (CSD) is the world's leading and most comprehensive repository for small-molecule organic and metal-organic crystal structures. It contains over one million crystal structures derived from X-ray and neutron diffraction analyses from a single-crystal study or a powder study, forming a unique database of high-resolution 3D structures. This wealth of data led to the development of several knowledge-based tools that successfully assist in various stages of the drug discovery pipeline. Tools like Mogul, Isostar, SuperStar, GOLD, and CSD-CrossMiner, alongside the structural information from CSD, play a strategic role in drug discovery, from target identification to lead optimization and development of product formulations for drug delivery. In this chapter, we will provide an introduction to the CSD, the different stages of the drug discovery pipeline with focus on how the CSD and tools derived from it have been successfully used in life science and drug discovery campaigns.