Sunday 21 August 2022 – Thursday 25 August 2022

ACS Fall 2022 meeting

The ACS meeting brings together the broad chemistry community in the US and beyond, in particular the Chemical Information community, Computational and Medicinal Chemists, and Educators. Promotion of recent developments to these communities and opportunity to contribute to conversations shaping the future of chemistry data publishing and reuse.

 

CCDC Inc is sponsoring CINF Skolnik Symposium.

 

InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev

Using InChIs to connect across dimensions and domains

Ian Bruno, CCDC Director of Data Initiatives

Date: Sunday 21st August

Time: 14:30 EDT (19:30 BST)

Session type: Oral - Hybrid

This presentation will share experiences generating InChIs for crystal structures in the Cambridge Structural Database (CSD) and using them to connect between chemical and biological data resources.

An entry in the CSD combines the experimentally determined 3D positions of atoms in a crystal structure with a 2D chemical representation. Together these can be used to provide a well-rounded and reliable InChI. This has been done to enable links between the CSD and a range of chemistry-related resources. It is now being used to connect the CSD and resources at the EBI as part of a project known as BioChemGraph [1]. Getting there is not without its challenges as we must handle 3D experimental artefacts and 2D chemistry representation issues that may compromise reliable InChI generation.

We will discuss how we have addressed the InChI generation challenges encountered for organic structures in the CSD and the benefits of doing so. We will also delve a bit into the as yet unrealised opportunity for InChI and the other half of the CSD - structures that contain metals.

[1] BioChemGraph: https://gtr.ukri.org/projects?ref=BB%2FT019778%2F1

 

 

Advances in Crystal Structure Prediction & Crystal Engineering

Isaac Sugden, Computational and Data Sciences Team Leader at CCDC

Date: Monday, 22nd August

Time: 09:30 EDT (14:30 BST)

Session type: Oral - Hybrid 

This symposium aims to bring together theorists advancing the development of all aspects of crystal structure prediction with experimentalists engaged in research on molecular crystals.

 

 

Symposium name: Herman Skolnik Award Symposium Honoring Dr. Wendy Warr

From “ You can’t do that“ to “Do it yourself” - A look back at the end user journey

Carmen Nitsche, CCDC US General Manager

Date: Tuesday, 23rd August

Time: 14:05 EDT (07:05 BST)

Session type: Oral

In the early days of electronic search tools, end users of chemical information often had no access to or training in the complex search services. But as personal computing power expanded, search technology improved, and vendors started looking beyond the limited professional searcher customer base. An ever-growing number of products hit the market specifically targeted at primary chemical information users. We will revisit this revolution, and assess what got better, what got worse, and what remains a challenge today.

 

 

Learn more about the program and register here.