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

#cheminformatics #compchem #medchem

ReplaceR - a webapp that suggests R group and linker replacements baoilleach.blogspot.com/2025/01/repl...

Here's a paper on ZSMILES, a compression method for SMILES that is definitely not a rearrangement of the letters of smizip. :-) I guess they missed it, but they do reference SMAZ, which is basically the same, but don't talk about the differences: arxiv.org/pdf/2404.19391

A new release of partialsmiles - the validating partial SMILES parser baoilleach.blogspot.com/2025/01/rele...

Is HELM (Pistoia) still under active development/upgrades?

In case your new year's resolution is to do a PhD—there's still time until the 6th to apply 😉

Blog post on a tool to bookmark directories baoilleach.blogspot.com/2024/12/push...

Blogpost on the effect of ties on evaluation of virtual screens baoilleach.blogspot.com/2024/12/the-... #cheminformatics

Trying to squash some annoying bugs to get a new release out. If you've had problems on Windows, please let us know on the forum. discuss.avogadro.cc

Open #postdoc position in *Organic/Medicinal Chemistry* for generative #AI in Drug Discovery — join us @tueindhoven.bsky.social 💪🏻 Funded by the European Research Council (ERC). Deadline: Jan 15, 25 jobs.tue.nl/nl/vacature/... Repost appreciated!

It's Noel's all the way down.

Blogpost comparing engagement on X vs Mastodon vs BlueSky baoilleach.blogspot.com/2024/12/enga...