Volumetric rendering of the highest occupied molecular orbital (HOMO) of pentacene. Yellow and blue indicate opposite phases of the wavefunction, with color intensity indicating the magnitude of the wavefunction

Van der Waals molecular surface of coronene, with overlaid electrostatic potential map: red = more negative charge, blue = more positive charge

Rendering of the highest occupied molecular orbital (HOMO) of pyrazine

Rendering of a graphene supercell with solvent-accessible surface (green) indicating a defect site with a hydrogen molecule and overlay of electrostatic potential (blue = more positive, red = more negative)

Visualize molecular orbitals and electron density easily with Avogadro 2.0.

Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms.

#compchem #openscience #opensource

‘The truth is supremely valuable and we cannot lie our way to it’ As a scientist with family in Iran, Derek Lowe finds his own government's approach to truth alarming

My column in Chemistry World reads a little differently this month:

The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.

#chembl #cheminformatics #chemsky

chembl.blogspot.com/2026/03/seco...

A return to closed access....?

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds

Obviously a lot is going on (gestures widely)

Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself

For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️

#compchem

I'm publicising the ChEMBL UGM. There are various community members or organisations that maintain newsletters in the field of cheminformatics, but I'm not aware of them all. Andreas Bender has one, CICAG and CINF have more formal ones; are there others? #cheminformatics #CINF

Improvement in reasoning performance of LLMs over time If you tried using ChatGPT when it first came out and concluded it wasn't much use for a scientific reasoning task, it might be time to try ...

Blogpost that looks at how LLMs have improved at 'reasoning' over time. This is a key capability that enables many scientific workflows.

baoilleach.blogspot.com/2026/01/impr...

A blogpost on changes to ChEMBL data deposition:
chembl.blogspot.com/2026/01/chan...
...and not unrelated, a recent talk I gave on why data curation is needed and what it involves:
github.com/chembl/prese...

Join the team!

A blog post on "Classifying PubMed Abstracts with LLMs".

baoilleach.blogspot.com/2026/01/clas...

The date for the ChEMBL UGM has been fixed for June 10-11 2026. The website is up at www.ebi.ac.uk/about/events... and registration opens in January.

See you next year!

👉 Just 2 weeks left to apply to these positions in our team (AI Lab for Molecular Engineering) in Sweden. Come design polymers with us!

To learn more about our team, please visit our group website: ailab.bio

My team has roles available for scientific developers either as Technical Lead (more senior) or as part of the development of a Side Effect Resource.

baoilleach.blogspot.com/2025/12/open...

#chemsky #chemjobs #bionformatics #cheminformatics #datascience #techlead

Apply now! Or DM me if you have questions. This is a hands-on role managing the dev team responsible for #chembl, #chebi, etc. Looking forward to seeing who applies!

Cheminformatics Microservices UI Cheminformatics Microservices UI - A modern interface for chemical data analysis

Our new paper now 🎉 Published: Cheminformatics Microservice V3!

Paper: doi.org/10.1186/s133...

🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.

Try now: app.naturalproducts.net

#Cheminformatics #OpenScience #Innovation #CompChem #Opensource

Make the most of the ChEMBL interface with our newest webinar! Before starting a new drug discovery project, it’s useful to compile existing data on compounds and targets of interest. Open access bioacti...

We've just released a webinar that provides background on the #chembl database alongside worked examples highlighting some common scenarios in drug discovery initiatives.

chembl.blogspot.com/2025/09/make...

I've gone from a review a year to being asked 6 times in as many weeks. The honeymoon period of returning to academia is well and truly over... :-)

We have gone back in time and generated SQLite files for all releases of #ChEMBL from version 1 onwards making it easier to carry out analyses across ChEMBL versions.

chembl.blogspot.com/2025/09/sqli...

Typo. Should be PubMed not PubChem.

Want to work with me on cool stuff? #ukchemjobs #chembl #chemjobs

Usually the fuss is around personal use Vs sharing it somehow.

Where's the best place to advertise a (computational) postdoc position? (asking for a friend...)
#chemjobs #chempostdocs

EMBL-EBI-Sanger postdoctoral fellowships (ESPOD) The ESPOD fellowship builds on the collaborative relationship between EMBL-EBI and the Wellcome Sanger Institute, offering projects that combine experimental (wet-lab) and computational (dry-lab) appr...

Check out this opportunity to join my lab as a postdoc! www.ebi.ac.uk/research/pos...

Every year, faculty from EMBL-EBI and the Wellcome Sanger Institute co-develop projects that allow fellows to be part of ✨both✨ of these amazing research institutes.

#cheminformatics #chembl #surechembl #chemjobs #chempostdocs

A new job, a postdoc opportunity, an open biological curator role, and a user group meeting Almost exactly 6 months ago, I took over the leadership of the Chemical Biology Services team at EMBL-EBI, Hinxton, UK. This is the team th...

Blog post on "A new job, a postdoc opportunity, an open biological curator role, and a user group meeting"

baoilleach.blogspot.com/2025/07/a-ne...

Thanks Kohulan. I saw the announcement, but the video helps. Very cool.

Selfie with @baoilleach.bsky.social in severe violation of CADD GRC policy 😀 Cool things are coming to ChEMBL, stay tuned 🤖

Very excited about this!

Blog post: "A 16-year time loop"

baoilleach.blogspot.com/2025/07/a-16...