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.
Reposted by Noel O'Boyle
The ChEMBL-og: Support ChEMBL - EMBL-EBI user survey! chembl.blogspot.com/2025/06/supp...
Support ChEMBL - EMBL-EBI user survey!
If our data resources have ever been of use to you, here’s your chance to give back! EMBL-EBI’s impact survey aims to understand the usage,...
chembl.blogspot.com
June 25, 2025 at 10:31 AM
The ChEMBL-og: Support ChEMBL - EMBL-EBI user survey! chembl.blogspot.com/2025/06/supp...
Reposted by Noel O'Boyle
🚀 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...
Unveiling Biological Targets with KNIME
A Hands-On Workflow Powered by ChEMBL Data
medium.com
June 13, 2025 at 7:57 AM
🚀 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...
Reposted by Noel O'Boyle
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…
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…
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 shown below. postgres part is added. $ vim ~/.config/Claude/claude_desktop_config.json { "mcpServers": { "weather": { "command": "uv", "args": [ "--directory", "/home/iwatobipen/dev/weather", "run", "weather.py" ] }, "chemblmcp": { "command": "uv", "args": [ "--directory", "/home/iwatobipen/dev/chembl_mcp", "run", "chemblmcp.py" ] }, # this part is used for communicating postgres!!!
iwatobipen.wordpress.com
June 3, 2025 at 1:48 PM
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…
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…
Reposted by Noel O'Boyle
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…
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…
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 Ubuntu24 because FMOKit is publised 🙂 At first, I registered GAMESS HP…
iwatobipen.wordpress.com
May 31, 2025 at 1:18 PM
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…
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…
Reposted by Noel O'Boyle
Just one week left to apply for this position in our team, as frontend developer:
embl.wd103.myworkdayjobs.com/EMBL/job/Hin...
embl.wd103.myworkdayjobs.com/EMBL/job/Hin...
Frontend Developer
We are looking for a talented frontend developer to join the Chemical Biology team at the European Bioinformatics Institute (EMBL-EBI) located on the Wellcome Genome Campus near Cambridge in the UK. T...
embl.wd103.myworkdayjobs.com
May 26, 2025 at 7:12 PM
Just one week left to apply for this position in our team, as frontend developer:
embl.wd103.myworkdayjobs.com/EMBL/job/Hin...
embl.wd103.myworkdayjobs.com/EMBL/job/Hin...
Great to be working with Daniel again.
In collaboration with Dr Daniel Lowe, we are delighted to announce that the new home of the OPSIN web service is at EMBL-EBI. This well-known service converts systematic IUPAC names to structure.
Read more on our post: chembl.blogspot.com/2025/05/opsi...
Read more on our post: chembl.blogspot.com/2025/05/opsi...
OPSIN's new home is at EMBL-EBI
We are delighted to announce that the OPSIN web app has become a member of the Chemical Biology Services here at EMBL-EBI and can be acces...
chembl.blogspot.com
May 17, 2025 at 7:09 AM
Great to be working with Daniel again.
Reposted by Noel O'Boyle
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
#OpenScience
50 years of open access to the PDB has accelerated scientific advances in protein structure architecture and AI/ML prediction tools. #NSFfunded #NSF75
May 8, 2025 at 4:25 PM
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
#OpenScience
Reposted by Noel O'Boyle
@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
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
First DREAM Target 2035 Drug Discovery Challenge
'First DREAM Target 2035 Drug Discovery Challenge' (Synapse ID: syn65660836) is a project on Synapse. Synapse is a platform for supporting scientific collaborations centered around shared biomedic...
bit.ly
May 5, 2025 at 1:58 PM
@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
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
Reposted by Noel O'Boyle
The patent database SureChEMBL has been updated macinchem.org/2025/05/04/s...
SureChEMBl update – Macs in Chemistry
macinchem.org
May 4, 2025 at 2:38 PM
The patent database SureChEMBL has been updated macinchem.org/2025/05/04/s...
Reposted by Noel O'Boyle
In this review we are thoroughly discussing pros&cons and applications of different NLP/ AI methods for drug discovery….hoping it’s of use!
Out now!
An Open Targets team reviewed the use of Natural Language Processing in drug discovery, exploring Named Entity Recognition, Knowledge Graphs, Large Language Models, and the strengths and weaknesses of different methods for NLP tasks
🧬🖥️
www.tandfonline.com/doi/full/10....
An Open Targets team reviewed the use of Natural Language Processing in drug discovery, exploring Named Entity Recognition, Knowledge Graphs, Large Language Models, and the strengths and weaknesses of different methods for NLP tasks
🧬🖥️
www.tandfonline.com/doi/full/10....
Natural language processing in drug discovery: bridging the gap between text and therapeutics with artificial intelligence
The field of Natural Language Processing (NLP) within the life sciences has exploded in its capacity to aid the extraction and analysis of data from scientific texts in recent years through the adv...
www.tandfonline.com
May 1, 2025 at 10:08 PM
In this review we are thoroughly discussing pros&cons and applications of different NLP/ AI methods for drug discovery….hoping it’s of use!
Reposted by Noel O'Boyle
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...
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...
Welcome: Noel O’Boyle
EMBL-EBI’s new Chemical Biology Resources Team Leader aims to encourage community engagement and explore AI-driven approaches.
www.ebi.ac.uk
April 30, 2025 at 10:49 AM
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...
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...