73rd ACA Annual Meeting 2023
Date of Event
7 July 2023
7–12 July 2023: Baltimore, Maryland USA
The ACA Meeting is an annual event for scientists from all backgrounds to come together and share their knowledge and experience in crystallography. At the meeting, attendees explore the newest trends and technology in crystallography, as demonstrated through an interactive exhibit show. Don’t miss this opportunity to meet your peers, exchange ideas, and learn from each other. The CCDC is exhibiting, presenting, and chairing talks, and the CSD leaderboard.
Utilizing Data-Driven Tools to Investigate the Relative Stability of Solid Forms
Session: Exploring Intermolecular Forces and Interactions
Date/Time: Tuesday, 11th July at 9.30 am (EDT)
Speaker: Jeff Lengyel, Materials Scientist
Pharmaceutically active drug molecules often exhibit competing polymorphs that differ in terms of crystal packing on account of their differing intermolecular interactions. Because these polymorphs may also differ in terms of mechanical stability, solubility, and bioavailability, it is of utmost importance to identify the possibility of alternative forms.
The Cambridge Structural Database (CSD) is comprised of over 1 million molecular crystal structures. We have mined the intermolecular interactions present in these structures to gain insights into their typical properties. In this talk, we will discuss how we utilize these tools to evaluate the relative stability of solid forms. We will discuss recent updates to our aromatics analyzer, hydrogen bond propensity, and hydrogen bond statistics tools, along with how these tools are used to evaluate the stability of solid forms.
Data management and data validation best practices from the perspective of a data repository
Session: Validating models from the data, other data, and theory
Date/Time: Monday, 10th July at 8.49 am (EDT)
Speaker: Matthew Lightfoot, Principal Scientific Editor
This talk will explore the importance of good data validation and management from the perspective of the Cambridge Structural Database (CSD), a trusted worldwide data repository.
The CSD is a collection of over 1.2 million experimental three-dimensional structures obtained through crystallographic analyses. These structures are determined by crystallographers worldwide and undergo curation and enhancement by scientists at the Cambridge Crystallographic Data Centre (CCDC) prior to their addition to the database.
We will cover our current best practices for how we manage data at the CCDC including our current data preservation policy, our data repository certification, how we add and validate the metadata associated with deposited structures, and how we link to raw data and data in third-party repositories.
We will also cover our current work on ensuring that we have the correct data integrity checks and workflows in place, our work on improving the availability of our data, and our ongoing work to ensure that our data is in a human readable form as well as being fit for machine learning and AI.
Session: Small Molecule Crystal Structures in Drug Product Design
Date/Time: Tuesday, 11th July at 2.00 pm (EDT)
Speaker: Ghazala Sadiq, Scientific Liaison, Senior Scientist
This session aims to examine the role of crystal structures in designing and selecting solid-state form to obtain optimum drug products.
Save the dates and join us at the ACA Meeting. Find out more here.