Reposted by Noel O'Boyle
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
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
January 30, 2026 at 9:49 PM
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
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
January 27, 2026 at 12:56 PM
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...
baoilleach.blogspot.com/2026/01/impr...
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 ...
baoilleach.blogspot.com
January 17, 2026 at 1:38 PM
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...
baoilleach.blogspot.com/2026/01/impr...
Reposted by Noel O'Boyle
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...
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...
Changes to ChEMBL Data Deposition
Over the years, ChEMBL has accepted 336 datasets deposited by the community. In fact, these data now comprise around 50% of the bioactivity ...
chembl.blogspot.com
January 8, 2026 at 3:58 PM
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...
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!
Last chance (closing dates Jan 11) to apply for open positions in the team:
www.ebi.ac.uk/about/teams/...
1. Technical Lead for the team - could be someone with either a scientific or computing background.
2. NLP Data Scientist/Scientific Data Engineer, to develop a drug side effect resource
www.ebi.ac.uk/about/teams/...
1. Technical Lead for the team - could be someone with either a scientific or computing background.
2. NLP Data Scientist/Scientific Data Engineer, to develop a drug side effect resource
Joining the group – Chemical Biology Services
www.ebi.ac.uk
January 5, 2026 at 11:57 AM
Join the team!
Reposted by Noel O'Boyle
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!
See you next year!
2nd ChEMBL User Group Meeting – EMBL-EBI Events
www.ebi.ac.uk
December 17, 2025 at 12:42 PM
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!
See you next year!
Reposted by Noel O'Boyle
👉 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
To learn more about our team, please visit our group website: ailab.bio
We are currently recruiting 2 PhD students to work on AI-driven polymer design and engineering in my team at Chalmers as part of our @erc.europa.eu project POLYGEN. 💻🧪🇸🇪 Please spread the word and share to potentially interested candidates!
Apply by: Dec 28, 2025
www.chalmers.se/en/about-cha...
Apply by: Dec 28, 2025
www.chalmers.se/en/about-cha...
Vacancies
www.chalmers.se
December 15, 2025 at 8:14 AM
👉 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
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
baoilleach.blogspot.com/2025/12/open...
#chemsky #chemjobs #bionformatics #cheminformatics #datascience #techlead
Openings for Scientific Developers in the Chemical Biology Services team
As part of a collaboration with Open Targets on the development of a Side Effect Resource to guide target selection, we have two positions a...
baoilleach.blogspot.com
December 15, 2025 at 12:39 PM
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
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!
We are looking for a new Technical Lead for our group. This is an exciting opportunity for someone either from a scientific or informatics background to play a key role in our team which has a huge impact on the scientific communities that we serve: chembl.blogspot.com/2025/12/open...
Open Position: Technical Lead Chemical Biology Services
We are looking for a new Technical Lead to lead the technical maintenance and development of our group's services . This is an exciting opp...
chembl.blogspot.com
December 4, 2025 at 5:21 PM
Reposted by Noel O'Boyle
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
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
Cheminformatics Microservices UI
Cheminformatics Microservices UI - A modern interface for chemical data analysis
app.naturalproducts.net
September 23, 2025 at 1:45 PM
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
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
Reposted by Noel O'Boyle
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...
chembl.blogspot.com/2025/09/make...
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...
chembl.blogspot.com
September 18, 2025 at 2:03 PM
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...
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... :-)
September 19, 2025 at 5:19 PM
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... :-)
Reposted by Noel O'Boyle
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...
chembl.blogspot.com/2025/09/sqli...
chembl.blogspot.com
September 15, 2025 at 5:10 PM
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...
chembl.blogspot.com/2025/09/sqli...
Last chance to apply for this pivotal role, taking our services to the next level. Get in touch by end of Aug if interested...
We are inviting applications for a 3-year ARISE2 Postdoctoral Fellowship with the team. Read more on our blog at: chembl.blogspot.com/2025/07/invi...
August 21, 2025 at 6:36 PM
Where's the best place to advertise a (computational) postdoc position? (asking for a friend...)
#chemjobs #chempostdocs
#chemjobs #chempostdocs
August 8, 2025 at 5:34 PM
Where's the best place to advertise a (computational) postdoc position? (asking for a friend...)
#chemjobs #chempostdocs
#chemjobs #chempostdocs
Reposted by Noel O'Boyle
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.
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.
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...
www.ebi.ac.uk
August 7, 2025 at 9:14 AM
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.
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.
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...
baoilleach.blogspot.com/2025/07/a-ne...
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...
baoilleach.blogspot.com
August 2, 2025 at 5:02 PM
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...
baoilleach.blogspot.com/2025/07/a-ne...
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...
baoilleach.blogspot.com
July 28, 2025 at 9:16 PM
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...
baoilleach.blogspot.com/2025/07/a-ne...
Reposted by Noel O'Boyle
Selfie with @baoilleach.bsky.social in severe violation of CADD GRC policy 😀 Cool things are coming to ChEMBL, stay tuned 🤖
July 17, 2025 at 3:39 PM
Selfie with @baoilleach.bsky.social in severe violation of CADD GRC policy 😀 Cool things are coming to ChEMBL, stay tuned 🤖
Very excited about this!
We are inviting applications for a 3-year ARISE2 Postdoctoral Fellowship with the team. Read more on our blog at: chembl.blogspot.com/2025/07/invi...
Invite to apply for ARISE2 Postdoctoral Fellowship
The Chemical Biology Services team invites applications for a 3-year ARISE2 Postdoctoral Fellowship – a unique postdoctoral opportunity th...
chembl.blogspot.com
July 15, 2025 at 1:30 AM
Very excited about this!
Reposted by Noel O'Boyle
Reposted by Noel O'Boyle
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.
Exclusive: An international scientific competition widely credited with spurring the development of artificial intelligence for biology appears to be on its deathbed. scim.ag/44ukS90
Exclusive: Famed protein structure competition nears end as NIH grant money runs out
Agency silent on funding renewal for contest that inspired creation of AIs that predicted how proteins would fold
scim.ag
July 2, 2025 at 10:36 PM
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.