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Reaching chemists where they are: case studies on advancing cheminformatics skills at CCDC

Carmen Nitsche, CCDC US General Manager

Date: Sunday 20th March

Time: 14:35 - 15:05 PDT (21:35 - 22:05 GMT)

Session Type: Oral - Hybrid

Creating, submitting and using data is a critical part of the chemical endeavour. But honing data skills can be challenging and often neglected. In this paper we will examine various efforts to reach chemists in their day-to-day environments to help them navigate the data landscape, including outreach for the Chemical Safety Library (, empowering crystallographers through on-demand modules, creating informatics resources - the DECOR collection, and increasing community engagement and support through CSD Champions.

Chemistry on the Global Stage: Data, Standards, Infrastructure, and Challenges for the Future ‍

Organizer and Presider: Ian Bruno, Director of Data Initiatives at CCDC

Date: Monday 21st March

Time: 10:00 - 13:25 PDT (17:00 - 20:35 GMT)

Session Type: Oral - Virtual

This symposium will provide an overview of the fundamental question: how can all stakeholders most effectively and efficiently manage research outputs as each fulfils their specific role in the research process? (E.g. what fundamental standards and metadata are required to ensure that data is Findable, Accessible, Interoperable, and Reproducible (FAIR) as well as being properly attributed, and that scientific integrity can be validated and preserved throughout the workflow and into the future?)

This overview session will also provide examples of why this question is basic to the advancement of science and will take a look at what initiatives have been implemented to answer it. Following this overview, successive sessions will drill down into the issues that must be addressed to ensure that smooth and seamless “data handoffs’ can be made throughout the research workflow, not the least of which is the development of a new, sustainable infrastructure that supports decentralized workflows and facilitates interoperability between and across communication networks, vendor equipment/software, and data repositories. In closing, the symposium will take a look at the future and the potential changes in both chemistry education and data-sharing policies that are needed to facilitate both a cultural and behavioral shift in how all stakeholders in the research process perceive and handle data.

Tackling PROTACs conformer generation

Jason Cole, Senior Research Fellow at CCDC

Date: Tuesday 22nd March

Time: 08:05 - 08:35 PDT (15:05 - 15:35 GMT)

Session Type: Oral - Hybrid

New modalities of small molecules, in particular in the area of development of PROTACs therapies are presenting new challenges for conventional drug discovery tools. In particular, molecule sizes of PROTAC therapies tend to make conformer generation using conventional tools more challenging; existing tools do not necessarily scale well to the larger molecular size.
To address this problem we have been developing methods to extend an existing conformer generator (The CCDC Knowledge-Based Conformer generator) into a PROTACs domain of applicability. This talk will provide an overview of the methods used, and show an evaluation of the conformer generator against public domain structural information.


Assessing and assuring the quality of the world’s largest collection of crystal structures

Natalie Johnson, Postdoctoral Researcher in Database Integrity and Ian Bruno, Director of Data Initiatives at CCDC

Date: Tuesday 22nd March

Time: 15:50 - 16:20 PDT (22:50 - 23:20 GMT)

Session Type: Oral - Hybrid

Every year around 80,000 crystal structure datasets enter the Cambridge Crystallographic Data Centre and journey into the Cambridge Structural Database (CSD) which now contains over 1.1 million entries. Here, structures become available for reuse in a range of chemistry contexts thanks to the application of various checks and balances at different stages of their journey. The processes involved include community-supported pre-publication services, syntax and metadata checks at point of deposition, internal integrity checks, and use of statistical methods that draw on structures previously included in the CSD.

This presentation will review the quality measures and methods used to assess small molecule crystal structures in the CSD, indicate how data from the CSD can be used to assess other structural resources, highlight the importance and limitations of automation, and discuss opportunities for further improving validation pipelines.


Applying 3D structural data across the chemistry ecosystem

Ian Bruno, Director of Data Initiatives at CCDC

Date: Wednesday 23rd March

Time: 11:35 - 12:05 PDT (18:35 - 19:05 GMT)

Session Type: Oral - Virtual

This presentation will describe how crystallographic data is being reused across the chemistry ecosystem and applied in a range of application areas. It will highlight how data standards and community-building are key to enabling this. It will also discuss opportunities for increased interoperability of 3D structural data to enable broader application and aid in the advancement of data science in chemistry.

Beginning with drug discovery, the Cambridge Crystallographic Data Centre (CCDC) has developed software applications and programming interfaces that enable knowledge derived from the CSD to be used in the design of new drugs. This has since extended to applications of data that inform the development of drug products by probing factors that influence solid form stability and, more recently, properties of particles. Data and knowledge rooted in experimental data are often applied alongside computational methods and CCDC applications are increasingly embracing structures that have been predicted computationally.


Teaching structural chemistry anywhere with games and materials found at home

Olayinka Olatunji-Ojo, User Support Scientist at CCDC

Date: Wednesday 23rd March

Time: 10:35 - 10:55 PDT (17:35 - 17:55 GMT) 

Session type: Oral - In-person

Not every person learns the same way, which can make teaching chemical concepts in a grounded and relatable manner challenging. At the Cambridge Crystallographic Data Centre (CCDC), we are continuously developing resources for structural chemistry education aimed to reach a variety of different learners. This talk will highlight home learning activities we have developed for younger scientists to learn about structural science concepts, like polymorphism, using materials readily available at home. We will also look at card games we have developed to introduce advanced scientific concepts that leverage the data in the Cambridge Structural Database (CSD). You will leave the discussion with a new set of tools and educational materials you can use to inspire the next generation of structural scientists.



Learn more and register on the ACS website here.