Promotional graphic with two images of crystal structures shown on laptop screens using the CCDC software.
📣 Learn how to build a workflow to take an in‑depth look at trends and behaviours of defined 3D parameters, such as intermolecular distances, angles, torsions, across relevant groups of structures in the CSD.
👉 Register here: ccdc-info.com/4uAIsge
#CompChemSky #Crystallography
#Publication review #compchem 💡Rethinking AI architecture for molecular simulations
A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations.
More: t1p.de/0k8gc
@tuberlin.bsky.social @fraunhoferhhi.bsky.social #AI #research #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 the GOLD software when docking small molecule drugs to DNA and RNA targets.
🔗Download it here: lnkd.in/exRp2S3Z
#DrugDiscovery #Pharmaceuticals #CompChemSky
👉China discontinues prominent journal ranking list
www.nature.com/articles/d41...
...something is moving 💪
#ResearchIntegrity #ChemSky #CompChemSky #PiSky
CO2 capture and release using redox-switchable carboranes has been reported in @jacs.acspublications.org.
The choice of counterions (not shown) of the active species allowed tuning of CO2 binding constants.
🔗 CSD Entry YAFFAR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Promotional graphic with image of a computer screen showing a YouTube video of the CCDC software.
We have over 220 videos on our YouTube channel!
Playlists include...
✔️Symmetry operations and elements
⚛️Hydrogen bond visualisation and analysis
👍Protein–ligand docking
🔭Pharmacophore searching
🔎Surface analysis
👉 www.youtube.com/user/CCDCCam...
#Crystallography #CompChemSky
2 small reaction vials in the centre. Molecules on the left are separate, those on the left are aggregated and glowing
Some more new #CoverArt for @rscbooks.rsc.org ...this one on Aggregation-induced Emission for Sensing Applications🙂
🐡🧪⚗️ #Cinema4D #CompChemSky
👇Relevant Step to raise Public Awareness on the "pitfalls of 'publish or perish' and how an overreliance on metrics has incentivized shortcuts in research and publishing"
#ResearchIntegrity #ChemSky #CompChemSky #PiSky
retractionwatch.com/2026/04/15/r...
a ball and stick ketamine molecule sat on a pile of white powder.
An alpha fold generated protein structure of kappa-casein model, AF-A0A0M4FJ17-F1-v6 ...rendered to look like cheese
Time for K in the #AlphabetOfMolecules. I made a poll to choose between ketamine and kappa-casein, it came back 50:50! so I made both!! thanks to @jlauher.bsky.social and @drstevecohen.bsky.social for the suggestions. So we are on to L ... what would you'd like to see?
💊🐡🧫🧪⚗️🧶🧬 #CompChemSky #cinema4D
Promotional graphic with a molecular visualisation of example results for protein ligand docking with GOLD.
💡Discover how the GOLD software can help in the fight cancer.
Scientists used a drug-repurposing approach to identify non-covalent inhibitors effective against the cancer drug target CRM1.
🔗Find our more: ccdc-info.com/41oT9pb
#DrugDiscovery #Pharmaceuticals #CompChemSky
The first asymmetric synthesis of a mangicol sesterterpene is reported by Maimone et al. in @jacs.acspublications.org.
CSD Entry QAJNID provides unambiguous stereochemical proof of the revised side‑chain configuration.
🔗 dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
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
🚨 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
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
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 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
