CCDC Cambridge

ACS Publications paper: Drug Repurposing by Virtual Screening: Identification of New Already Approved ROCK Inhibitors as Promising Drugs to Target Neurodegeneration.

Recently published by @pubs.acs.org, researchers used CSD Ligand Overlay to study the main pharmacophoric interaction points with ATP binding sites, useful for the design of new ROCK inhibitors.

🔗Read the full paper in ACS Omega at pubs.acs.org/doi/10.1021/...

#DrugDesign

Frontiers of Drug Discovery live webinar.

Work in #drugdiscovery?

What factors are key to fostering innovation? Join the panel webinar and hear the lively discussion.

🔗https://attendee.gotowebinar.com/register/6508002075535315804?source=bluesky

A new study reporting the catalytic reduction of N₂ under mild conditions using Mo complexes and hydroboranes has been published in @jacs.acspublications.org.

CSD Entry XAJDIA reveals a distorted square pyramidal geometry around Mo centre.

🔗 bit.ly/4fi8vl9

#FeaturedStructureFriday #CompChemSky

Promotional graphic with part of a 3D crystal structure and a photo of Suzanna Ward.

In this interview, Meeting the Changing Needs of the Structural Science Community, Suzanna Ward discusses the renewed vision for the CCDC:

"To be the catalyst for solving real-world scientific challenges by connecting structural chemistry data, people, and scientific tools."

🔗 bit.ly/45uUBsI

Promotional graphic with 3 images: a laptop showing chemistry software, the CCDC timeline, and a pen and paper with scientific scribbles.

We are recruiting!

Roles available include a Marketing Manager, Business Administration Apprentice, and Product Manager.

🔗 www.ccdc.cam.ac.uk/about-us/car...

Promotional graphic showing part of a crystal structure.

Should all chemists learn how to code? What soft skills are most valued today? 🤔

A panel webinar for anyone looking at career paths after a chemistry degree, as well as the educators that are guiding them.

Sign up here🔗: bit.ly/3ZUe17o

#ChemSky #iTeachChem #ChemCareers

Promotional graphic with a preview of the CSD-based conformations guide.

This guide (produced in collaboration with Ouvry, NRG Therapeutics) shows the preferred conformation of common groups used in drug design.

These preferred angles have been deduced from millions of experimentally observed instances in the CSD.

🔗 bit.ly/3UxTbY5

#CompChemSky #DrugDesign #ChemSky

From @apoethig.bsky.social,‬ [2]rotaxanes with enhanced reactivity (@jacs.acspublications.org).

These rotaxanes were shown to deprotect faster compared to non-interlocked structures due to conformational preorganisation.

🔗 CSD Entry XAJJEC: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday

Promotional graphic with photos of the 9 panellists.

With the 2024 Nobel prize going to Google DeepMind; other tech players are also entering pharma.

Where will future #DrugDiscovery innovation primarily come from?

A panel of experts discuss the opportunities, pitfalls, and possible collaboration opportunities offered by #AI.

🔗 bit.ly/4maBQ3s

Promotional graphic with the ball and stick structure of CSD entry FACNUX.

Natural products (NPs) play a crucial role in medicine, inspiring over 50% of the drugs on the market.

🔎In this work, the team used an 'arrayED' workflow, that enabled high-throughput screening for crystalline NPs amenable to microcrystal electron diffraction (microED).

🔗 ccdc-info.com/3GP4yb2

Photo of the CCDC booth at the ACA 2025 showing the CSD leader board.

Are you at #ACA2025? Stop by booth 30 to get your name on the #CSDLeaderboard and grab a cookie 🍪(while they last)!

@acastructuralsci.bsky.social #Crystallography

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Are you passionate about #Crystallography or #StructuralScience and have an idea that will help to inspire others?

Whether it’s with a video, social media series, game, poster, or a hands-on activity — we can help you make it happen!

📌 Apply: ccdc-info.com/40NnSwf

#ChemSky #ChatChemistry

Promotional graphic with an image of a protein with a ligand docked and a zoomed view of the binding site.

🔷The versatile and configurable protein–ligand docking software, GOLD.

An overview of four case studies, showing its use in cancer research and for the development of novel herbicides and organometallic compounds.

🔗 www.ccdc.cam.ac.uk/discover/blo...

#DrugDiscovery #CompChemSky

CCDC booth at ACA

Thrilled that PDB data is now part of the @ccdc_cambridge leaderboard at #aca2025! Go, PDB depositors, go!

Thrilled that PDB data is now part of the @ccdc.cam.ac.uk leaderboard at #aca2025!
Go, PDB depositors, go!

Macrocycles constructed from cyclopentadithiophene, termed sulfur[n]arenes have been reported in @jacs.acspublications.org.

The sulfur[5]arene monomers in CSD entry ZUXFEH assemble into dimers by cooperative S…S sigma-hole interactions.

🔗 dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday

Promotional graphic with a cartoon thermometer and the 3D ball and stick structure of CSD entry 2390450.

Temperature dependencies are crucial considerations for drug formulation. This research explores temperature-dependent changes in crystals of Thalidomide.

🔗 pubs.acs.org/doi/10.1021/...

#Crystallography

Promotional graphic showing an example of Mogul results.

🔶 Validate your experimental crystal structures using experimentally-derived, peer-reviewed data from the #CSD.

🔎 In this case study, the software Mogul was used to investigate the relationship between conformations and macroscopic properties in isoflavones.

🔗 ccdc-info.com/3GNQQ88

#Pharma

Promotional graphic with photos of the speakers Clare and Matthew.

Don't miss our upcoming webinar to learn about the latest updates in the CSD.

📅 Thursday, 24th July
🕒 16:00 (BST) / 11:00 (EDT)
🔗 Register: attendee.gotowebinar.com/register/443...

Includes live demonstrations of the changes in Mercury and the CSD Python API.

#Crystallography #CompChemSky

Promotional graphic with a large image of the CCDC building interior plus three smaller images of a laptop showing computational software in use, someone presenting and a CCDC conference booth.

📣We’re hiring!

The CCDC is looking for a Head of Commercial to shape and deliver commercial strategies that support our financial sustainability and grow our global reach and impact in the world of #StructuralScience.

Learn more and apply here 👉 ccdc.peoplehr.net/Pages/JobBoa...

Promotional graphic with images of people working on laptops and different forms of tablet drugs.

Join us for the first ever Solid Data Summer School at the University of Birmingham!

You will gain hands-on experience in:
✔️ Data management.
✔️ Analysis techniques.
✔️Computational tools tailored to solid-state chemistry.

👉 rsc-solid-data.github.io

#CompChemSky

Chemists at The University of Manchester and The Australian National University have synthesized a dysprosium(iii) complex that displays magnetic hysteresis up to 100K (ccdc-info.com/4nChhOD).

🔗CSD Entry BADBUI ccdc-info.com/4lCn8Su

#FeaturedStructureFriday

Promotional graphic showing the articles' graphical abstract of a cartoon with the program name FERROSCOPE projecting a graph of CSD entries against RMS between low and high symmetry.

The program, FERROSCOPE, searches the CSD using higher symmetry as a proxy for potential molecular #FerroelectricMaterials.

✔️84% of a curated list of 156 known molecular ferroelectrics found.
➕ An extra 17,000 potentially ferroelectric compounds identified.

🔗 doi.org/10.1039/D5CE...

Webinar promotional graphic.

📢Frontiers of Drug Discovery Panel Webinar

Join our expert panel from top pharma and Big Tech organizations to discuss the opportunities, pitfalls, and possible collaboration opportunities that Big Tech will bring to the #DrugDiscovery sector.

🔗 attendee.gotowebinar.com/register/650...

Promotional graphic with a photo of a CCDC booth set up at a previous meeting.

We’re looking forward to connecting with the #Crystallography community at the @acastructuralsci.bsky.social #ACA2025 👋

Meet the CCDC team at booth 30 throughout, and join us for a special treat in celebration of the 60th year of the CSD on the 20th at 5 PM.

🔗 www.acameeting2025.com/registration

Promotional graphic with a cartoon computer screen showing GOLD docking results with the GOLD logo.

🔶In this work, the CCDC’s protein-ligand docking software GOLD was used to perform docking studies on selective ligands for a receptor involved in glutamate regulation, revealing the binding mode of the inhibitor XAP044.

Discover more 🔗 ccdc-info.com/43WCpGl

#Docking #DrugDiscovery #CompChemSky

From @heechankim.bsky.social @rjgilliard.bsky.social a range of boron helices @jacs.acspublications.org.

This double-stranded diborahelicate could be transformed into luminescent borahelicates and cationic boron coordination complexes.

🔗 CSD Entry CABXAJ: bit.ly/46xskm6

#FeaturedStructureFriday

Nathan presenting with two big screens sharing his presentation at the front.

Omar with his poster.

Emilia with her poster.

Some great talks and posters from our PhD students at the 54th Annual Conference of the British Association for Crystal Growth 👇

Promotional graphic with a structure model of anhydrous sodium valproate.

🔷Sodium valproate is an effective antiepileptic drug. As the crystals of the anhydrous form are sensitive to humidity and electron beams, this structure has remained unresolved for years.

🔎Read how 3D electron diffraction has finally unlocked its structural secrets. pubs.acs.org/doi/10.1021/...

Where we went during June:
📍 Erice International School of Crystallography – Italy
📍 1st Caribbean Crystallography School – Jamaica
📍 ECS10 – North Macedonia
📍 Polish Crystallographic Meeting – Poland
📍 CCCW2025 – Canada
📍 ACA Summer School – USA

A presenter stood in front of their slide on the structural analysis of pamoic acid.

People gathered around a laptop.

A presentation at the front of a room fill of people.

A presentation at the front of a room full of people with laptops.

Our team had an incredible June, traveling across the globe to connect with the crystallographic community.

We trained over 200 scientists through 6 workshops. Thank you to the event organizers for the warm welcome and seamless coordination.

Our upcoming events: www.ccdc.cam.ac.uk/community/ev...