The outside of the CCDC building in Cambridge.

Join us for the Cambridge Cheminformatics Network Meeting on 22 April at the CCDC office or on Zoom.

Topics include:
✔️Agentic Analysis Meets Structured Evidence
✔️Chemical Space Docking
✔️Quantum-Mechanical Scoring of Protein-Ligand Interactions

🔗 ccdc-info.com/4mizVv2

#Cheminformatics #CompChemSky

isayevlab (Isayev Lab at CMU) AI4Science and Science4AI

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

Promotional graphic showing a section of figure 5 from the white paper of the cysteine-481 sulfur link to Ibrutinib.

Covalent ligand docking is faster, easier, and more accurate in GOLD.

Find out what has changed and see example results in this white paper.

Download it here: ccdc-info.com/4bSy8rt

#DrugDiscovery #Pharma #CompChemSky

Promotional graphic with two hexagons showing the protein-ligand docking software in use.

Are you looking for hands‑on training on applying constraints in GOLD to achieve more informed and reliable docking results?

Join our free virtual workshop👉
ccdc-info.com/40xfcJM

#DrugDiscovery #Crystallography #CompChemSky

Heliyon' retraction history👇 is a 'perfect' example for the "Bullshit Asymmetry Principle" (Brandolini's law), en.wikipedia.org/wiki/Brandol...

Will Elsevier & Co ever learn?
When will the Scientific Community take measures?

👉Quality over Quantity #ResearchIntegrity #CompChemSky #ChemSky #PiSky

Promotional graphic showing the front cover of the white paper.

In this free white paper, the validated, configurable protein–ligand docking software GOLD is used to compare predicted complex structures using AF2 predicted and X-ray determined protein structures.

🔗 ccdc-info.com/410P1vg

#DrugDiscovery #CompChemSky

Promotional graphic showing the front page of the white paper.

The GOLD algorithm is well established for protein-ligand docking — but how does it perform with peptides?

This white paper tests its performance with a set of linear peptide-protein complexes from the InterPep1 dataset.

Download it here: ccdc-info.com/4tsPClF

#DrugDiscovery #CompChemSky

PauliMarket — The World's Largest Prediction Market for Chemistry Bet on the future of chemistry. Nobel prizes, quantum methods, AI breakthroughs, basis set wars, and more.

This came through my shitposting social network, and now I'm sad it's not real enough for me to buy into some of these markets

paulimarket.com

#compchemsky

Promotional graphic showing figure 16 from the publication: an example of successful docking in the crystal structure 3BWM after a poor cavity prediction.

Blind docking is a powerful approach for exploring how ligands interact with proteins without prior knowledge of the binding site. But how reliable are binding pocket prediction tools when used as inputs for docking?

🔗 ccdc-info.com/4c0Ptyy

#CompChemSky

...daily nonsense/non-science, again in a 'special issue' published at Springer-Nature 👇
doi.org/10.1007/s112...

...and the lead author is 'gifted' with 2100 cites/year

...our field #CompChemSky #PiSky is drowning in this mess

#ResearchIntegrity

Fast Molecular Crystal Structure Prediction using Sampling by Analogy to Previously Predicted Landscapes | ChemRxiv We demonstrate a proof of concept for an approach to fast molecular crystal structure prediction using analogy to hypothetical crystal structures of related molecules. Our method constructs different valid analogues of predicted crystal structures of ...

Pleased to share my latest pre-print with @graemeday.bsky.social

chemrxiv.org/doi/full/10....

This is a proof of concept work for a means of fast CSP by forming and optimising analogues of previously predicted crystal structures of similar molecules

#chemsky #compchemsky

A pair of polymorphs of a persulfurated benzene are reported in @chemcomm.rsc.org.

Their distinct room-temperature phosphorescence colours arise from different molecular conformations in the crystal lattice.

🔗CSD Entry OBICIQ01: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #CompChemSky

Always start from the 7th column.

#compchemsky #compchem

Always happy to see what the #compchem community has been up to 😍 #CompChemSky 🧪⚗️

Promotional graphic with a cartoon computer screen showing the GOLD software.

💡The 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.

🔗Find out more here: ccdc-info.com/4so7yNw

#Docking #DrugDiscovery #CompChemSky

Promotional graphic showing an infographic to represent the combined inputs of the CSD and the MCS into this particle science research.

In our latest work, published in Crystal Growth & Design @pubs.acs.org, we show how connecting the CSD with the Manufacturing Classification System can unlock powerful Particle Informatics insights—bridging chemistry, analytics, and formulation.

🔗 ccdc-info.com/4c60HD2

#CompChemSky #CMAC2026

Promotional graphic with two hexagons showing 3D crystal structures produced using the Mercury software.

📣Join us for our upcoming virtual workshop on advanced features in the Mercury software!

You’ll see live demos and get hands‑on time to explore the software yourself with our tutors on hand throughout to answer any questions.

Save your spot: ccdc-info.com/4b6xDK3

#Crystallography #CompChemSky

Promotional graphic showing a molecular docked model of ligand with a nucleic acid strand.

Nucleic acids are of increasing interest as drug targets. This white paper compares scoring functions in GOLD when docking small molecule drugs to DNA and RNA targets.

Download it here: ccdc-info.com/47agNZA

#DrugDiscovery #Pharmaceuticals #CompChemSky

🤦‍♂️Not again: Nature's "Scientific Reports" is spamming me exactly in the same way as all the predatory journals out there...

...the 'Guest Editors' not even made an effort to look up the names of the "Dear Professor", nor their expertise

#ChemSky #CompChemSky #PiSky #ResearchIntegrity

👉JunkAI-generated "Review Paper" invasion, mocking Science...

👇 here an example from #CompChemSky #PiSky #Chemsky

...enjoy the rest of this "masterpiece": doi.org/10.1134/S001... - once more at @springernature.com 🫤

#ResearchIntegrity

Janus kinase complexed with cytokine receptor through a cell membrane. The sub-units of JAK are coloured as follows - FERM: orange, SH2: pink, pseudo-kinase: green, kinase: blue. Cell membrane: beige and underneath, out of focus, is the cytokine receptor: lilac, cytokine: yellow

This is Janus Kinase for J in the #AlphabetOfMolecules
Suggested by @zeinabrekad.bsky.social. Took me a while to choose between all of the great suggestions but decided on the protein as it has been all small molecules so far! so anyone got a suggestion for the letter K please🙂
💊🐡🧫🧪⚗️🧶🧬 #CompChemSky

Promotional graphic showing structure of CSD Entry EQUTOD, a carbon monoxide absorbing MOF.

📢Over 1.4 million #CrystalStructures in the #CSD!

🔬New coordination complexes, such as a bioactive Ni(ii)–carvedilol structure (CSD Entry UNUHUK), offer valuable insights for applied research.

🔗 ccdc-info.com/3NjFnR2

#Crystallography #CompChemSky

An initiative towards better representation in high-pressure research - Nature Physics Women in High Pressure, a community tackling gender imbalance in high-pressure research, is driving inclusion, visibility and systemic change — so every scientist can thrive, even under pressure.

#compchem #compchemsky An initiative towards better representation in high-pressure research (J. Contreras-García)
www.nature.com/articles/s41...

Now live at the APS DCOMP Executive Committee meeting in Denver, APS Global Physics Summit. So nice to see everyone in person. Can't tag #compchemsky with this, I guess. ;)

Promotional graphic showing a section of figure 5 from the white paper of the cysteine-481 sulfur link to Ibrutinib.

Covalent ligand docking is faster, easier, and more accurate in GOLD. ✔️

Find out what's changed and see example results in this new white paper.

Download it here: ccdc-info.com/4re9FCT

#DrugDiscovery #Pharma #CompChemSky #CompBio

Promotional graphic with the crystal structure of CSD entry UXARAQ.

📣 The Cambridge Structural Database (CSD) now contains over 1.4 million structures!

How can the 1.4M crystal structures in the CSD help your research?👉 ccdc-info.com/4bGQGwF

#Crystallography #ChemSky #CompChemSky

An R-S-C promotional graphic for the 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐞𝐱𝐜𝐢𝐭𝐞𝐝 𝐬𝐭𝐚𝐭𝐞𝐬 𝐭𝐡𝐞𝐨𝐫𝐲 𝐚𝐧𝐝 𝐞𝐱𝐩𝐞𝐫𝐢𝐦𝐞𝐧𝐭 𝐅𝐚𝐫𝐚𝐝𝐚𝐲 𝐃𝐢𝐬𝐜𝐮𝐬𝐬𝐢𝐨𝐧 to be held from 14-16 September 2026 in Cambridge, UK. The poster abstract deadline is 29 June 2026.

Join us in Cambridge in September 2026 for the 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐞𝐱𝐜𝐢𝐭𝐞𝐝 𝐬𝐭𝐚𝐭𝐞𝐬 𝐭𝐡𝐞𝐨𝐫𝐲 𝐚𝐧𝐝 𝐞𝐱𝐩𝐞𝐫𝐢𝐦𝐞𝐧𝐭 𝐅𝐚𝐫𝐚𝐝𝐚𝐲 𝐃𝐢𝐬𝐜𝐮𝐬𝐬𝐢𝐨𝐧 #chemsky #compchemsky

🚨Submit your poster abstract by 𝟐𝟗 𝐉𝐮𝐧𝐞 𝟐𝟎𝟐𝟔
📅Early bird registration: 𝟐𝟕 𝐉𝐮𝐥𝐲 𝟐𝟎𝟐𝟔
🔗 www.rsc.org/events/detai...

Promotional graphic with 3 hexagons of images showing laptops with CCDC software on screen.

📣A new series of free virtual workshops is coming soon! Join us for hands‑on sessions where you can work directly with the software and learn from expert scientists in our community.

All sessions will be recorded and sent to registered participants.

Register: ccdc-info.com/4rNWysY

#CompChemSky

'invited' to review for Springer's MDPI-clon "Discover ..." 🤦‍♂️

👉 Publishers deliberately invent journals to skim the impertinent profits with (AI-generated) papers mimicking science - all on public costs...

How long will Funding Bodies play this game? 🤔

#ResearchIntegrity #ChemSky #CompChemSky

This achievement reflects the outstanding teamwork and collaboration between the @icmabcsic.bsky.social , @uam.es , and @ifimacuam.bsky.social

#FrontCoverAlert #AdsorptionBiophysics #GlueLikeNature #compchemsky