Results of the 7th CSP blind test published - overcoming pharmaceutical and other materials issues before they exist

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Two scientific papers have been published detailing the findings from the 7th Crystal Structure Prediction (CSP) Blind Test (here and here). To coincide with these publications, the Cambridge Crystallographic Data Centre (CCDC) has released a CSP Blind Test database containing 171,679 entries from 207 different landscapes.

CSP predicts the most likely crystal structures to form from a given molecule, based on its 2D chemical structure. Most methods use informatics and computational science techniques. Predicting more stable structures leads to many benefits including improved manufacturing processes, patent protection and breaking, and the potential discovery of new improved materials. For more on this subject, click here.

[image1]Seven target systems of varying complexity featured in the 7th CSP Blind Test.

BioChemGraph - CSD data linked to PDBe, ChEMBL, and other sources via UniChem

In the era of data-driven biology, integrating information from different resources is essential yet often challenging. The BioChemGraph project addresses this challenge by creating infrastructure that consolidates structural, functional, and biochemical annotations for small molecules and their targets from key resources: the Protein Data Bank (PDB), the ChEMBL database and the Cambridge Structural Database (CSD). For more on this subject, click here.

[image2]Crystal structure of ABL kinase (PDB code 2hyy) in complex with imatinib. The simple report available as bioactivity_report_simple.tsv shows the mean pChEMBL value of 6.998, calculated from all available bioactivity data for this complex in ChEMBL. The full dataset can be accessed in bioactivity_report_full.tsv.

How to compare the packing of your polymorphs

Polymorphism is the ability of a compound to crystallize into multiple forms, which is important for pharmaceuticals since different polymorphs can affect a drug's bioavailability and efficacy. Comparing polymorphic structures can be complex, but tools like Crystal Packing Similarity and Structure Overlay in Mercury can help identify differences and similarities by examining packing environments and conformations. For more on this subject, click here.

Check out all of CCDC's latest blogs here.

New video: unlock crystal structure secrets with Mercury

This 5-minute video demonstrates how to use the Powder Pattern Simulator in Mercury. The Simulator is compatible with both CSD entries and structures in CIF format. Users with a CSD-Core license or higher (such as CSD-Materials, CSD-Discovery or CSD-Enterprise) have access to the option of adding a second wavelength in the simulation. Watch here, or below.

 

Events

In 2024, we hosted six free virtual workshops, attracting over 650 attendees from 61 different countries. Over 200 attendees achieved a perfect score of 100% on the post-workshop test. Thank you to everyone who joined us! We are preparing more virtual workshops for next year, with confirmed dates on the 11th and 25th of March and the 8th of April 2025.

The topics for these workshops will be announced soon, so please keep an eye on the events page of our website for updates or sign up for the CCDC newsletter to be the first to receive event announcements.

If you would like to suggest topics for our workshops, webinars and CSDU online training modules in 2025, please email us at hello@ccdc.cam.ac.uk.

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21 November 2024

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The permanent URL for this article is https://www.iucr.org/news/newsletter/volume-32/number-4/results-of-the-7th-csp-blind-test-published-overcoming-pharmaceutical-and-other-materials-issues-before-they-exist