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

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...

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

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!

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

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...

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

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

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

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...

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...

Closing the loop on #GenAI for #GPCR #SBDD www.nature.com/articles/s41... tinyurl.com/yeyhfr7j

CASP is the main reason the protein structure prediction technology and research field advanced over the last 30 years. And the main reason AI based methods have been accepted and widely applied in biology. So shortsighted of NIH to postpone or even halt funding. John Moult is a scientific hero.

The ChEMBL-og: Support ChEMBL - EMBL-EBI user survey! chembl.blogspot.com/2025/06/supp...

🚀 Healx is launching a new blog series on practical, open-source workflows for drug discovery! First up: a KNIME + ChEMBL pipeline to explore compound-target interactions. Big thanks to #RDKit, ChEMBL, UniChem & KNIME! 🧪 Read more: medium.com/low-code-for...

Use MCP for making query of Database #cheminformatics #AI Recently I have interest to MCP. Because MCP can engage task and API with natural language so we don't need code (BTW, I love writing code!!!!). Today I tried to make SQL query with MCP. I used Claude desktop. At first I modfied config file…

Compile GAMESS from source GAMESS is one of the major program of open source program of quantum chemistry. My former boss is QC/QM expart and I learned usefullnes of GAMESS. So I like GAMESS but recently I don't have opportunity to use GAMESS. Today I tried to compile new version of GAMESS on…

Just one week left to apply for this position in our team, as frontend developer: embl.wd103.myworkdayjobs.com/EMBL/job/Hin...

Great to be working with Daniel again.

Too bad you can't give a Nobel prize to the PDB. How much science and medicine has been enabled because of this open resource? #OpenScience

@thesgc.bsky.social is generating large/open screening data and inviting data scientists to train their ML models via DREAM challenges: 1- train your model on DEL data 2- retrospectively predict 138 ASMS true positives 3- predict new hits. We will test them and publish together. bit.ly/3YXVKoT

The patent database SureChEMBL has been updated macinchem.org/2025/05/04/s...

In this review we are thoroughly discussing pros&cons and applications of different NLP/ AI methods for drug discovery….hoping it’s of use!

Welcome, Noel O’Boyle! Joining as EMBL-EBI’s new Chemical Resources Team Leader, Noel brings with him a background in chemistry, programming, & data-driven drug discovery 💊 Find out more: www.ebi.ac.uk/about/news/p...

We have two #postdoc positions open to join my team at @ebi.embl.org in beautiful Cambridge! We are a mission-driven, highly collaborative and dynamic team located at the Wellcome Genome Campus, one of the most exciting hubs in the world focused on biomedical research 👇

Over on LinkedIn, I am polling people on whether they are interested in attending a ChEMBL UGM in person or remote. Leave a message here or follow the link if interested. (Stupid LI, you need to view desktop version of this site if on phone): www.linkedin.com/posts/noel-o...

Well worth a read. rdcu.be/ec7xt

Essential reading jcheminf.biomedcentral.com/articles/10....

PubMedCentral down. nih.gov in general seems to be down. Also cancer.gov (National Cancer Institute).

How to create a local copy of PubChem and run searches. macinchem.org/2025/02/17/s... #cheminformatics

Follow up post: "MMPA: The case of the missing group Part II" baoilleach.blogspot.com/2025/02/mmpa... #cheminformatics

Mychem a chemoinformatics extension for MySQL macinchem.org/2025/02/09/m... #cheminformatics

This week's #RDKit blog post looks at measuring the similarity between documents in ChEMBL by using the similarity between the compounds in the documents. greglandrum.github.io/rdkit-blog/p...

SmiZip v2.0 released baoilleach.blogspot.com/2025/02/smiz...

Post on MMPA: The case of the missing group baoilleach.blogspot.com/2025/01/mmpa... #cheminformatics