Cambridge Crystallographic Data Centre , 12 Union Road , Cambridge CB2 1EZ , United Kingdom.
Chem Rev. 2019 Aug 28;119(16):9427-9477. doi: 10.1021/acs.chemrev.9b00155. Epub 2019 Jun 17.
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has reaped dividends in numerous and diverse areas of chemical research. Each of the million or so crystal structures in the database was solved for its own particular reason, but collected together, the structures can be reused to address a multitude of new problems. In this Review, which is focused mainly on the last 10 years, we chronicle the contribution of the CSD to research into molecular geometries, molecular interactions, and molecular assemblies and demonstrate its value in the design of biologically active molecules and the solid forms in which they are delivered. Its potential in other commercially relevant areas is described, including gas storage and delivery, thin films, and (opto)electronics. The CSD also aids the solution of new crystal structures. Because no scientific instrument is without shortcomings, the limitations of CSD research are assessed. We emphasize the importance of maintaining database quality: notwithstanding the arrival of big data and machine learning, it remains perilous to ignore the principle of garbage in, garbage out. Finally, we explain why the CSD must evolve with the world around it to ensure it remains fit for purpose in the years ahead.
剑桥结构数据库（CSD）的建立（于 1965 年）在化学研究的众多不同领域都带来了回报。数据库中的大约一百万个晶体结构中的每一个都是出于其自身的特定原因而被解决的，但收集在一起，这些结构可以被重新用于解决许多新问题。在这篇综述中，我们主要关注过去 10 年的情况，记录了 CSD 对分子几何形状、分子相互作用和分子组装研究的贡献，并展示了其在生物活性分子设计和它们的传递的固体形式中的价值。还描述了它在其他具有商业相关性的领域的潜力，包括气体储存和输送、薄膜和（光）电子学。CSD 还有助于解决新的晶体结构。由于没有任何科学仪器是没有缺点的，因此评估了 CSD 研究的局限性。我们强调保持数据库质量的重要性：尽管大数据和机器学习已经到来，但忽视“垃圾进，垃圾出”的原则仍然是危险的。最后，我们解释了为什么 CSD 必须与周围的世界一起发展，以确保它在未来几年仍然符合其目的。
