iiinova — where your digital self keeps evolving

CCDC Cambridge @ccdc.cam.ac.uk · 28/08/2026

New funding opportunity for structural chemistry innovators 📢 The CCDC Innovation Fund will support early-stage companies developing novel applications of structural chemistry data, AI and machine learning. Learn more at ccdc-info.com/4qd2SdE #CompChemSky #ChemSky

000

CCDC Cambridge @ccdc.cam.ac.uk · 28/08/2026

A π-conjugated molecular “π-armor” is reported in @chemrxiv.org. CSD entry HAXSAF shows a C₃-symmetric monkey-saddle geometry that serves as the key building block for a cage capable of reversible guest binding and permanent guest entrapment. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

011

CCDC Cambridge @ccdc.cam.ac.uk · 27/08/2026

Please join us in congratulating @richcoop.bsky.social on becoming a CCDC Trustee. We are excited to benefit from his insight and experience as he joins the Board. #Crystallography#ScienceLeadership #CCDC 🔗Read about Richard and our other Trustees at lnkd.in/ecv9QEdS

010

CCDC Cambridge @ccdc.cam.ac.uk · 27/08/2026

CSD-CrossMiner helps researchers identify novel lead compounds, alternative chemistries, and similar binding pockets through powerful pharmacophore-based screening across the CSD, PDB, and proprietary datasets. 📥 ccdc-info.com/4pMeSm1 #DrugDiscovery #CompChemSky

Promotional graphic showing a hand holding a printed copy of the white paper.

000

CCDC Cambridge @ccdc.cam.ac.uk · 25/08/2026

Discover how fragment-based approaches are helping to shape the future of drug discovery. Meet Rupesh Chikhale, Research and Applications Scientist at the CCDC, as he presents his paper on de novo ligand design using generative AI. 🔗 ccdc-info.com/3U51spC #Fragments26 #DrugDiscovery #ChemSky

Promotional graphic with background showing Cambridge.

031

CCDC Cambridge @ccdc.cam.ac.uk · 24/08/2026

🔬 Can we predict (even control) whether a molecular salt forms a hydrate? New research in @natcomms.nature.com from Henry Holleb and team reveals that counterion charge localisation is a key factor in determining hydrate formation in molecular salts. 🔗 ccdc-info.com/4fLSANO #MaterialsScience

Promotional graphic showing the graphical abstract from the publication.

011

CCDC Cambridge @ccdc.cam.ac.uk · 21/08/2026

Reagents that introduce strain-release bicyclobutane warheads to pharmaceutically relevant precursors are reported in @science.org. They could lead to improved selectivity and therapeutic performance for covalent inhibitors. 🔗CSD Entry YAWYAB: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

000

CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

🙌Join us at the 9th Artificial Intelligence in Chemistry Symposium, organised by the Royal Society of Chemistry's CICAG and BMCS groups. The programme includes keynote talks, panel discussions, presentations, poster sessions, and networking opportunities. 🔗 ccdc-info.com/3S7O839 #ChemSky #AI

Promotional graphic with photo of Cambridge.

022

CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

📣Don't miss the upcoming Cambridge Cheminformatics Network Meeting on 1 September at the CCDC office. This special edition acts as a warm up event for the RSC AI in Chemistry Meeting on 2-4 September. 🔗 www.c-inf.net #Cheminformatics #DrugDiscovery #ScientificCommunity #ComputationalChemistry

Promotional graphic showing a room of people watching a presentation.

000

CCDC Cambridge @ccdc.cam.ac.uk · 20/08/2026

Playlists include... ✔️Symmetry operations and elements ⚛️Hydrogen bond visualisation and analysis 👍Protein–ligand docking 🔭Pharmacophore searching 🔎Surface analysis ...and many more with insights, tips, and tricks on how to visualise and analyse structures. ccdc-info.com/3LWNl20 #Crystallography

Promotional graphic with image of a computer screen showing a YouTube video of the CCDC software.

000

CCDC Cambridge @ccdc.cam.ac.uk · 19/08/2026

From crystal structure to particle behaviour. Researchers from the CCDC, GSK, AstraZeneca, and Pfizer report in Powder Technology that a new large-scale analysis of ~16,000 pharmaceutical crystal structures creates a reference framework for #ParticleInformatics. 🔗 ccdc-info.com/4hxBhSe

010

CCDC Cambridge @ccdc.cam.ac.uk · 19/08/2026

Join Garry O'Connor, Head of Science at the CCDC, for his talk: "The Cambridge Structural Database Meets the Manufacturing Classification System" at the the 17th PharmaSci International Conference. Register here👉 ccdc-info.com/45W80cD #PharmaInnovation #DrugDevelopment #MedicinesManufacturing

Promotional graphic with a photograph showing Newcastle.

000

CCDC Cambridge @ccdc.cam.ac.uk · 18/08/2026

Great science deserves the opportunity to make a difference🌟 The CCDC Innovation Fund helps to bridge the gap between breakthrough research and real-world application by supporting start-ups & spin-outs working with #StructuralChemistryData. Applications are open! ccdc-info.com/3TGBUPw

100

CCDC Cambridge @ccdc.cam.ac.uk · 17/08/2026

The new programme will support early-stage ventures that apply structural chemistry data to solve important scientific challenges, with a particular focus on #AI and machine learning-enabled innovation. Drop by our #IUCr2026 booth for a chat or visit👉 ccdc-info.com/4hrZHMX #ChemistryData #ChemSky

Promotional graphic with chemistry and data based background.

000

CCDC Cambridge @ccdc.cam.ac.uk · 14/08/2026

A new class of bridged cyclic amino(ylide) carbene (bCAYC) ligands for gold catalysis is reported by Szostak et al. in @angewandtechemie.bsky.social. CSD Entry FALSEV features an exceptionally short intramolecular Au⋯H–C(sp³) interaction. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

021

CCDC Cambridge @ccdc.cam.ac.uk · 14/08/2026

"Many of the most innovative ideas are emerging from university laboratories and entrepreneurial scientists." That's why we've launched the CCDC Innovation Fund, helping early-stage ventures access the support they need to turn promising ideas into tangible impact👉 ccdc-info.com/4wRPRZk #IUCr2026

010

CCDC Cambridge @ccdc.cam.ac.uk · 13/08/2026

In our September webinar, we'll explore how #ParticleInformatics is transforming the molecule-to-medicine journey by connecting crystallographic knowledge across traditionally separate scientific disciplines. 🔗Register here: ccdc-info.com/4fDU50J #Pharma #DrugDevelopment

Promotional graphic with photo headshots of the speakers.

000

CCDC Cambridge @ccdc.cam.ac.uk · 13/08/2026

Congratulations to Gautam Desiraju on being awarded the 14th IUCr Ewald Prize at the #IUCr2026 opening ceremony 👏 Professor Gautam Desiraju is one of only a few people to have a structure in the CSD with a refcode named in his honour. Explore the CSD refcode GAUTAM here: ccdc-info.com/45p624o

Promotional graphic with photograph of Gautam receiving the prize and the GAUTAM crystal structure in the CSD.

020

CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

🙌Thank you to everyone who joined our hands-on workshop at #IUCr2026 in Calgary yesterday! We explored advanced search techniques in ConQuest and WebCSD, as well as programmatic access through the CSD Python API. 🔗 ccdc-info.com/3TIygVk #Crystallography #CompChemSky

Photo showing a room of people on laptops watching a presentation at the front.

000

CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

🌟Launched today at #IUCr2026, the CCDC Innovation Fund. Helping early-stage ventures access the support they need to turn promising ideas into tangible impact. Drop by our booth for a chat or visit 🔗 ccdc-info.com/4wRPRZk #ChemSky #CompChemSky

051

CCDC Cambridge @ccdc.cam.ac.uk · 12/08/2026

What if your structural data could reveal your next lead compound? With CSD-CrossMiner, researchers can rapidly uncover new therapeutic opportunities through scaffold hopping, bioisostere identification, and pharmacophore-based searching. 📖 ccdc-info.com/4g4J74r #DrugDiscovery #CompChemSky

Promotional graphic showing copies of the white paper.

000

CCDC Cambridge @ccdc.cam.ac.uk · 11/08/2026

A new industry survey in the International Journal of Pharmaceutics highlights the growing adoption of digital and AI-enabled tools across pharmaceutical development and manufacturing. 🔗 ccdc-info.com/4fI5tIO #PharmaInnovation #AI #DigitalTransformation #RegulatoryScience

100

CCDC Cambridge @ccdc.cam.ac.uk · 07/08/2026

A cycloazulenylene reported in Angewandte Chemie 🔎 lnkd.in/dMwZcEcv Strained macrocycle links 6 azulene units into a symmetric ring revealing a tubular crystal packing motif, a narrow HOMO-LUMO gap, & strong visible-light absorption. 🔗 CSD Entry QATFEB lnkd.in/dgG26jvh #FeaturedStructureFriday

021

CCDC Cambridge @ccdc.cam.ac.uk · 06/08/2026

🙌We’re excited to be attending ISIC 2026! This year's sessions cover crystallisation fundamentals, industrial applications, sustainability, and integrated process design. 🔗 ccdc-info.com/3RIg516 #CrystalEngineering #Crystallography

Promotional graphic with photograph showing Budapest.

020

CCDC Cambridge @ccdc.cam.ac.uk · 03/08/2026

A recent study analysed 635 pairs of crystal polymorphs and found that Z’ = 1 crystal structures are slightly more likely to be energetically stable than Z’ = 2 structures, primarily due to stronger intermolecular interactions. Read more: ccdc-info.com/4x5EQn8 #CrystalStructures #ChemSky

Promotional graphic showing the publication's graphical abstract with scales tipping to the side of Z'=1.

001

CCDC Cambridge @ccdc.cam.ac.uk · 31/07/2026

The crystal structure of hexafluorothioacetone has been reported in @angewandtechemie.bsky.social. The compound is a blue gas at room temperature and is prone to dimerisation, making crystallography challenging! 🔗 CSD Entry LARLEA: dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #ChemSky

2102

Reposted by CCDC Cambridge

RSC-CICAG @rsc-cicag.bsky.social · 29/07/2026

Cambridge Structural Database (CSD) Updates Contribution from Ana Rita Machado, Marketing Executive at @ccdc.cam.ac.uk 👉 www.rsccicag.org/index_htm_fi...

022

Reposted by CCDC Cambridge

PSDI - Physical Sciences Data Infrastructure @psdi-uk.bsky.social · 29/07/2026

Today's Collaborator Spotlight is on @ccdc.cam.ac.uk ⚡ ⭐️ The Cambridge Structural Database is part of the PSDI Subscribed Resources & Data Sources for PSDI Cross Data Search resource themes. You can access it here 👉 t.ly/qOJrY

122

CCDC Cambridge @ccdc.cam.ac.uk · 29/07/2026

Last night we took full advantage of the beautiful weather and played our annual CCDC cricket match. This year we played the @rsc.org at Churchill College, University of Cambridge. A thoroughly enjoyable evening - onwards and upwards to next year!

020

CCDC Cambridge @ccdc.cam.ac.uk · 29/07/2026

CSD-CrossMiner helps you to explore new scaffold possibilities without losing sight of key interactions, so you can accelerate progress and sidestep the frustration of weaker hits. 👉 Dive into the details in this free white paper: ccdc-info.com/4xnI0na #DrugDiscovery #CompChemSky

Promotional graphic showing copies of the printed white paper and a download icon.

000

CCDC Cambridge @ccdc.cam.ac.uk · 24/07/2026

The first sulfur-centered conjunctive coupling of vinyl boronates is reported in @chemicalscience.rsc.org. CSD Entry SAPTIR confirms installation of a C-S bond, CF₃ group and Bpin handle in a single organoboron scaffold. 🔗 dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday #CompChemSky

021

CCDC Cambridge @ccdc.cam.ac.uk · 22/07/2026

📣Last chance to register! Hear from two educators who will share how they use the CSD portfolio to engage students at every stage, from high school to PhD researchers. 🎥 👉 Register now: ccdc-info.com/4yoqnE4 #Crystallography #ChemistryEducation #iTeachChem

Promotional graphic with headshots of the two webinar speakers.

001

CCDC Cambridge @ccdc.cam.ac.uk · 21/07/2026

Reporting in @crystengcomm.rsc.org, Olga Yu. Vassilyeva and team have developed a versatile synthetic route to hydroxyl‑functionalized 1,2,4‑triazole oligomers (mono‑, bis-, and tris‑systems) and explored their potential as uranyl chelators. 🔗 ccdc-info.com/4fJH7yX #ChemSky

Promotional graphic showing the crystal structures.

000

CCDC Cambridge @ccdc.cam.ac.uk · 20/07/2026

We are pleased to be a data partner in CuspAI's AI Materials Foundries initiative. 🤝 High-quality scientific data is essential for the effective application of AI in materials research.

000

CCDC Cambridge @ccdc.cam.ac.uk · 17/07/2026

From @reisnerlab.bsky.social, a single-source Co-Zr precursor for scalable photocatalyst films @natchemeng.nature.com. The fabricated PC uses sunlight to convert biomass and plastic waste into H₂ and value-added chemicals. 🔗 CSD Entry SIXJIS01: dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

020

CCDC Cambridge @ccdc.cam.ac.uk · 16/07/2026

A big thank you to all our sponsored PhD students who joined us for this year's Science Day meeting and shared their research with the CCDC community. 🙌 It was fantastic to hear about the progress made and to welcome new students to the programme: ccdc-info.com/4fiFhTG #PhDResearch #ScienceDay

ccdc-info.com

Science Day 2026: recognising student research, collaboration and scientific discovery | CCDC

Explore highlights from Science Day 2026, celebrating student research, collaboration, and scientifi

011

CCDC Cambridge @ccdc.cam.ac.uk · 14/07/2026

Join thousands of scientists and educators worldwide who are shaping the future of structural science. Our monthly newsletter curates the latest updates, research news, and upcoming expert webinars and conferences—so you never miss what matters. Sign up here: ccdc-info.com/4sZwJXU #ChemSky

Promotional graphic with a crystal structure and an email inbox icon.

000

CCDC Cambridge @ccdc.cam.ac.uk · 13/07/2026

Break free from limited hits and discover what’s really possible. With CSD-CrossMiner, you can identify novel scaffold alternatives that preserve key interactions, helping you move forward faster. 👉 Learn more in the white paper: ccdc-info.com/4uylsNY #DrugDiscovery #CompChemSky

Promotional graphic showing a hand holding several copies of the white paper.

000

CCDC Cambridge @ccdc.cam.ac.uk · 10/07/2026

A concise and scalable strategy for the synthesis of bridgehead-substituted [2]-ladderanes has been reported in @natchem.nature.com. 👉These ladderanes are versatile building blocks for strain-release cycloadditions. 🔗 CSD Entry GANLIV: dx.doi.org/10.5517/ccdc.... #FeaturedStructureFriday #ChemSky

020

CCDC Cambridge @ccdc.cam.ac.uk · 08/07/2026

New @iucrjournals.bsky.social publication highlights how many crystal structures remain unpublished and shows how simple database deposition can bring them into the public domain, improving research visibility, reducing duplication, and supporting #OpenScience. 🔗 journals.iucr.org/c/issues/202...

Promotional graphic showing the structure of CSD entry ZAKPIN.

164

CCDC Cambridge @ccdc.cam.ac.uk · 07/07/2026

🙌We’re excited to sponsor the International AIC School 2026: a four-day event for PhD students and early-career researchers in crystallography. 🔗 ccdc-info.com/4gb8vpE #Crystallography #EarlyCareerResearchers #ScientificCommunity

Promotional graphic with an image showing a room of students on laptops looking at a CCDC presentation at the front.

011

CCDC Cambridge @ccdc.cam.ac.uk · 07/07/2026

🍫 Celebrate #WorldChocolateDay with us! 🍫 Discover the chemistry of chocolate and investigate why chocolate can lose its snap in this video. 🔗 www.youtube.com/watch?v=N-lH... #STEM #ChemSky #iTeachChem

Promotional graphic showing three images of chocolate.

010

CCDC Cambridge @ccdc.cam.ac.uk · 06/07/2026

Unlock new lead opportunities without the guesswork. CSD-CrossMiner empowers you to explore novel scaffold space while preserving crucial binding interactions so you can move forward faster, without the frustration of weaker hits slowing you down. 👉 ccdc-info.com/49UbizP #DrugDiscovery #ChemSky

Promotional graphic showing white paper cover page.

010

CCDC Cambridge @ccdc.cam.ac.uk · 03/07/2026

From @jacs.acspublications.org, borepin synthesis via borylene insertion into arenes. The reaction proceeds via ring expansion of benzene species mediated by an inverse-sandwich thorium complex. 🔗 CSD Entry XALFAW (1-phenylborepin complex): dx.doi.org/10.5517/ccdc... #FeaturedStructureFriday

040

CCDC Cambridge @ccdc.cam.ac.uk · 02/07/2026

At the CCDC, our strength comes from our community 🙌 From the researchers who contribute to the CSD to the Trustees who guide our direction, this blog celebrates the people behind our work, along with a warm thank you to Alessia Bacchi for eight years of service. 👉 ccdc-info.com/4vM331E

Four photos showing trustees, two of which include the CSD Leader board.

010

CCDC Cambridge @ccdc.cam.ac.uk · 01/07/2026

Meet the CCDC team at the 3rd Workshop on Benchmarking Solid State Properties, part of the BEST-CSP COST Action. This two-day workshop explores the latest in crystal structure prediction and aims to spark new collaborations. 🔗 ccdc-info.com/4fw5e49 #Crystallography #CrystalStructures #ChemSky

000

CCDC Cambridge @ccdc.cam.ac.uk · 01/07/2026

📣 An insightful new study in spin-crossover materials! This work highlights new possibilities for designing switchable molecular materials for electronics, photonics, and sensing. 🔗 ccdc-info.com/445FmVH #FunctionalMaterials #ChemSky

Promotional graphic with the publication's graphical abstract.

000

CCDC Cambridge @ccdc.cam.ac.uk · 01/07/2026

😍A memorable snapshot from our final session of the UNESCO‑CCDC Remote Training on Crystallography Software! It was fantastic to see such hard work, commitment, and dedication throughout the four sessions over the past two weeks. Congratulations to everyone 👏 #CompChemSky

Compilation of lots of webinar screens showing the people that attended the training and their location.

021

CCDC Cambridge @ccdc.cam.ac.uk · 29/06/2026

Our latest study, in collaboration with Dassault Systèmes Biovia, showcases a hybrid structure-based + generative AI workflow, combining GOLD docking with BIOVIA Generative Therapeutic Design (GTD) to design and optimise novel DprE1 inhibitors. 🔬 ccdc-info.com/4w82NcX #DrugDiscovery #CompChemSky

Promotional graphic showing the publications graphical abstract. The
representative diagrams and the molecules presented show the power of hybrid models using Generative AI and that physics-based methods like molecular docking and MD simulations can produce and help optimise the hit and lead molecules. These hybrid methods could transform the drug discovery process with greater speed and accuracy.

010