AsCA 2022 in Jeju
January 18, 2023
CSD workshop at AsCa 2022Ilaria Gimondi, Education and Outreach Officer, and Suzanna Ward, Head of Data and Community. Workshop Title: The Cambridge Structural Database - Learning from one million crystal structures Date: Thursday 3rd November Time: TBC Session Type: in-person workshop
The Cambridge Structural Database (CSD) is a database of over one million curated crystal structures of organic and metal-organic compounds. The CSD is curated by the Cambridge Crystallographic Data Centre (CCDC). The CCDC is a registered charity and non-profit organisation committed to the advancement of chemistry for public benefit. At the CCDC, world-leading experts in structural chemistry help shape the future with software and data services that accelerate the discovery and development of new medicines and chemical products. The wealth of information from the 1.1 million structures in the CSD can be used to derive new knowledge, and in these workshops, we will explore some of the ways you can do that.
First, we will introduce you to the CSD and you will learn about the process to deposit data in the CSD, using the CCDC web deposition service, including which files are needed, running checks, which additional information to add, and tips to enhance your deposition.
Then, we will explore how to search, visualize, and analyse this wealth of structural data using our associated software. You will learn how to construct effective searches of the database and CSD subsets using ConQuest, the CSD desktop searching software. We will then show you how the data can be visualised and analysed in Mercury, and how you can use Mercury to create publication ready images. We will also explore how to get more insights into your crystal structures using Mogul, the CSD Software tool for assessing molecular geometries versus the data in the CSD.
Evolving the Cambridge Structural Database to derive new insightsSpeaker: Suzanna Ward, Head of Data and Community Date: Monday 31st October Time: 4:40 - 5:00 PM (local SK time) Session Type: in-person 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.