CSD Workshop

Exploring structural data using the Cambridge Structural Database: Hands-on Workshop

Structural databases such as the Cambridge Structural Database (CSD) contain a wealth of information that can be used to derive new knowledge. This workshop will introduce you to the CSD and will show you how you can leverage small molecule structural data in your research. Expert tutors from the Cambridge Crystallographic Data Centre (CCDC) will present tools and functionality form the CSD Software designed to aid solid form investigation from drug discovery, to investigation of structural stability, to study of particle properties.

The tutors will present functionality from the CSD Software, starting from visualisation and analysis features in the software Mercury. During this part, tools useful for powder structures investigation will also be highlighted. The tutors will then show how using CSD-Particle, the CSD Software suite accessible from Mercury designed to understand the mechanical and chemical properties of particles, can provide insights into the surface chemistry and topology of crystal facets and explore structural features that are important to mechanical properties. During this workshop you will also be introduced to CSD-Discovery, the CSD Software suite designed for drug discovery, and to the CSD Python API, which enables you to access the CSD programmatically and include complex analysis in your automated workflows.

Attendees will have the opportunity to try hands-on the functionality in the workshop’s focus, following step-by-step handouts with the help and supervision of the tutors. We will also provide attendees with information about where to find hands-on exercises should they want to explore the CSD further after the workshop.

Prerequisites: Attendees do not need any previous experience using the CSD Software. Attendees will need to bring their own laptop with the CSD installed. A free temporary workshop license will be provided to for the participants to complete the hands-on part.

Outline:

9:00-11:00 – Presentation and demonstration of CCDC tools

11:00-11:30 – Coffee break

11:30-13:00 – Hands-on session