Seminar / Training at the University of Warwick
Date of Event
16 February 2024
16th February 2024, University of Warwick, UK
This seminar, presented by Paul McKeown, scientific editor at the CCDC, will explore the use of CSD Data and CCDC software for academic research.
Talk Title: “From Data to Knowledge: How to Leverage Over 1 Million Structures for Your Research Using the CSD.”
The Cambridge Structural Database (CSD) contains over 1.25 million crystal structures of organic and metal-organic structures. Researchers can harness this wealth of information to derive new knowledge. The seminar will introduce the CSD data and associated CCDC software, exploring the value of one million crystal structures and software suites designed for crystal structures assessment, materials design, and drug discovery. This includes an overview of Mercury for visualizing and analyzing molecular structures (and creating impactful visualizations and 3D print files), ConQuest and WebCSD for searching the database, Mogul for assessing molecular geometries, and IsoStar and Full Interaction Maps for studying molecular interactions.
We will also present a whistle-stop tour of the software suites: CSD-Materials for assessing structural stability, CSD-Particle for studying particle properties, and CSD-Discovery for drug discovery and docking. Case studies, including use cases for MOFs, will be discussed. Examples will demonstrate how the CSD can be used to teach chemistry, crystallography, and beyond. Information about hands-on exercises to further explore the CSD will also be provided.