CCDC webinar in collaboration with JAICI
Date of Event
26 September 2023
Tuesday, 26th of September
3 pm (Tokyo) – 7 am (BST)
The Japan Association for International Chemical Information (JAICI) and the Cambridge Crystallographic Data Centre (CCDC) will present a 2 hours free webinar focused on the wealth of data in the CSD and how to enhance it using the CCDC software tools.
Title: Investigation of pharmaceutical multicomponent crystals using CSD-Materials
Speaker: Hidehiro Uekusa, Faculty of Science, Tokyo Institute of Technology
The Mercury software provided by CCDC has an important role in the CSD software system, providing not only visualization of crystal structures, but also various calculation and search functions using crystal structures. Among Mercury’s functions, the CSD-Materials menu includes an advanced search for molecular arrangements, mapping of expected interactions in crystals, visualisation of hydrate and solvate structures, and other essential tools located at each stage of the process from crystal design study to structural evaluation. Users may use Mercury only as a simple visualisation software and may not take advantage of its advanced features. In this presentation, Dr Hidehiro Uekusa will take pharmaceutical crystals as an example and introduce the tools in CSD-Materials from a user perspective to support other CSD users in their crystal structure research.
Title: From crystal structures to particle properties: applying informatics approaches to pharmaceutical development and manufacturing challenges
Speaker: Andy Maloney, Particle Science Team Leader at CCDC
Recent advances in digital design methodologies have enabled industrial scientists to move away from time and resource intensive screening techniques to more rapid in silico methods to inform key decisions throughout the pharmaceutical development and manufacturing process. With over 1.2 million entries, the information contained in the Cambridge Structural Database (CSD) can provide insight to the link between crystal structure and the properties that govern downstream behaviour. By utilising this wealth of data, informatics-based approaches can be used to visualise and describe key solid state, particle, and surface properties, and how these affect the stability and manufacturability of a solid form. This presentation will explore how early application of informatics approaches can provide useful information for understanding downstream behaviour earlier in the development pipeline. When combined with computational approaches and best data management practices, these methods have the potential to transform the way we think about manufacturing processes.
Title: Using the Cambridge Structural Database to derive new insights
Speaker: Isaac Sugden, Computational and Data Sciences Team Leader at CCDC
Today the CSD and the accompanying software are used by scientists worldwide working in over 70 countries, and the knowledge derived from the structural data contained in the CSD has underpinned fundamental chemical discoveries and played a key role in designing new materials from drugs to semiconductors and beyond. This talk will look at some of the research that the CSD has enabled and highlight the knowledge and insights that have been derived from this collection of data. It will explore how the database has evolved over the years and how researchers have used AI and machine learning techniques on this valuable source of data. Two particular case studies will be presented: focussing on how structure activity relationships within the CSD were used to predict novel semiconductors, and successfully rank the coformers that may form cocrystals with a given API.