Join the Cheminformatics, Machine Learning in Chemistry and Drug Discovery Starter Pack!
November 29, 2024 at 8:11 PM
Join the Cheminformatics, Machine Learning in Chemistry and Drug Discovery Starter Pack!
New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...
patwalters.github.io/Three-Papers...
July 22, 2025 at 1:40 PM
New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...
patwalters.github.io/Three-Papers...
RE: https://hessen.social/@BeilsteinInstitut/117326392794320576
wonderful new tool in our cheminf box
#chemistry #Cheminformatics
wonderful new tool in our cheminf box
#chemistry #Cheminformatics
🤔 Ever stared at an InChI string with no idea what it means?
We built an open-source, browser-based tool to help you understand that. Draw or upload a molecule and it generates the InChI and InChI Key, color-codes each layer, and explains each part.
🔗 Try it […]
[Original post on hessen.social]
We built an open-source, browser-based tool to help you understand that. Draw or upload a molecule and it generates the InChI and InChI Key, color-codes each layer, and explains each part.
🔗 Try it […]
[Original post on hessen.social]
September 24, 2026 at 6:31 PM
RE: https://hessen.social/@BeilsteinInstitut/117326392794320576
wonderful new tool in our cheminf box
#chemistry #Cheminformatics
wonderful new tool in our cheminf box
#chemistry #Cheminformatics
🎉Our latest paper "Chemical space as a unifying theme for chemistry" by Jean-Louis Reymond is now published on Journal of Cheminformatics!
Read it here👉
jcheminf.biomedcentral.com/articles/10....
#cheminformatics #chemical_space
Read it here👉
jcheminf.biomedcentral.com/articles/10....
#cheminformatics #chemical_space
January 19, 2025 at 1:50 PM
🎉Our latest paper "Chemical space as a unifying theme for chemistry" by Jean-Louis Reymond is now published on Journal of Cheminformatics!
Read it here👉
jcheminf.biomedcentral.com/articles/10....
#cheminformatics #chemical_space
Read it here👉
jcheminf.biomedcentral.com/articles/10....
#cheminformatics #chemical_space
ReplaceR - a webapp that suggests R group and linker replacements
baoilleach.blogspot.com/2025/01/repl...
baoilleach.blogspot.com/2025/01/repl...
ReplaceR - common R group and linker replacements
Introducing ReplaceR , a webapp that suggests R group or linker replacements that a medicinal chemist might consider making after the query...
baoilleach.blogspot.com
January 24, 2025 at 1:19 PM
Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
November 17, 2024 at 4:43 AM
Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out if you're interested! 📩
#Cheminformatics #DataScience #Chemistry
#Cheminformatics #DataScience #Chemistry
March 13, 2025 at 3:27 PM
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out if you're interested! 📩
#Cheminformatics #DataScience #Chemistry
#Cheminformatics #DataScience #Chemistry
The next Cambridge Cheminformatics Newsletter, December 2024 Edition is out!
Containing upcoming related events, news jobs and resources
For details please see: www.drugdiscovery.net/2024/12/22/c...
Have a good Christmas/Holiday period everyone!
All the best and see you in 2025,
Andreas
Containing upcoming related events, news jobs and resources
For details please see: www.drugdiscovery.net/2024/12/22/c...
Have a good Christmas/Holiday period everyone!
All the best and see you in 2025,
Andreas
December 22, 2024 at 6:11 AM
The next Cambridge Cheminformatics Newsletter, December 2024 Edition is out!
Containing upcoming related events, news jobs and resources
For details please see: www.drugdiscovery.net/2024/12/22/c...
Have a good Christmas/Holiday period everyone!
All the best and see you in 2025,
Andreas
Containing upcoming related events, news jobs and resources
For details please see: www.drugdiscovery.net/2024/12/22/c...
Have a good Christmas/Holiday period everyone!
All the best and see you in 2025,
Andreas
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
September 25, 2026 at 2:16 PM
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
September 18, 2026 at 3:20 PM
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
Excellence at the intersection of data science, cheminformatics & organic #chemistry - Congrats Florian on a poster award! @GloriusGroup, we use AI, HTE & HPC to advance catalysis & materials. 💻😀⚗️ #Cheminformatics #DataScience @spp2363 #MolecularMachineLearning @uni-muenster.de
August 29, 2025 at 11:38 AM
Excellence at the intersection of data science, cheminformatics & organic #chemistry - Congrats Florian on a poster award! @GloriusGroup, we use AI, HTE & HPC to advance catalysis & materials. 💻😀⚗️ #Cheminformatics #DataScience @spp2363 #MolecularMachineLearning @uni-muenster.de
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .
November 18, 2024 at 1:34 PM
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .
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
We're running a cheminformatics notebook competition with
@wpwalters.bsky.social and OpenADMET. Take a dataset & bring cheminformatics to life.
Mac Mini + $2.5K in prizes, deadline Oct 4 👀
@wpwalters.bsky.social and OpenADMET. Take a dataset & bring cheminformatics to life.
Mac Mini + $2.5K in prizes, deadline Oct 4 👀
August 24, 2026 at 6:25 PM
We're running a cheminformatics notebook competition with
@wpwalters.bsky.social and OpenADMET. Take a dataset & bring cheminformatics to life.
Mac Mini + $2.5K in prizes, deadline Oct 4 👀
@wpwalters.bsky.social and OpenADMET. Take a dataset & bring cheminformatics to life.
Mac Mini + $2.5K in prizes, deadline Oct 4 👀
Useful ML package for cheminformatics #RDKit #cheminformatics #ML
iwatobipen.wordpress.com/2023/11/12/u...
iwatobipen.wordpress.com/2023/11/12/u...
November 12, 2023 at 1:24 PM
Useful ML package for cheminformatics #RDKit #cheminformatics #ML
iwatobipen.wordpress.com/2023/11/12/u...
iwatobipen.wordpress.com/2023/11/12/u...
📌 POSTDOC/PERMANENT POSITIONS IN MEDICINAL CHEMISTRY AT THE BULGARIAN ACADEMY OF SCIENCES 🧪🖥️
🔗 digitalpatientsafety.com/postdoc-perm...
🌐 #DHPSP #INPST #Cheminformatics
🔗 digitalpatientsafety.com/postdoc-perm...
🌐 #DHPSP #INPST #Cheminformatics
April 29, 2025 at 9:34 AM
📌 POSTDOC/PERMANENT POSITIONS IN MEDICINAL CHEMISTRY AT THE BULGARIAN ACADEMY OF SCIENCES 🧪🖥️
🔗 digitalpatientsafety.com/postdoc-perm...
🌐 #DHPSP #INPST #Cheminformatics
🔗 digitalpatientsafety.com/postdoc-perm...
🌐 #DHPSP #INPST #Cheminformatics
watching a bunch of people in biotech celebrate on LinkedIn because ChatGPT is getting access to RDKit and I'm just like... oh. great. the lie generator can now more plausibly lie to you about cheminformatics
June 11, 2025 at 3:48 PM
watching a bunch of people in biotech celebrate on LinkedIn because ChatGPT is getting access to RDKit and I'm just like... oh. great. the lie generator can now more plausibly lie to you about cheminformatics
Useful package for collecting MedChem’s feedback #RDKit #Cheminformatics #Metis
Recently there are lots of activities about accelerate Drug Discovery with AI reporeted from not…
https://iwatobipen.wordpress.com/2024/11/28/useful-package-for-collecting-medchems-feedback-rdkit-cheminformatics-metis/
Recently there are lots of activities about accelerate Drug Discovery with AI reporeted from not…
https://iwatobipen.wordpress.com/2024/11/28/useful-package-for-collecting-medchems-feedback-rdkit-cheminformatics-metis/
November 28, 2024 at 1:57 PM
Useful package for collecting MedChem’s feedback #RDKit #Cheminformatics #Metis
Recently there are lots of activities about accelerate Drug Discovery with AI reporeted from not…
https://iwatobipen.wordpress.com/2024/11/28/useful-package-for-collecting-medchems-feedback-rdkit-cheminformatics-metis/
Recently there are lots of activities about accelerate Drug Discovery with AI reporeted from not…
https://iwatobipen.wordpress.com/2024/11/28/useful-package-for-collecting-medchems-feedback-rdkit-cheminformatics-metis/
Opportunity for computational chemist at AbbVie (Cambridge MA USA) ref: R00114748 #CADD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
careers.abbvie.com/en/job/senio...
careers.abbvie.com/en/job/senio...
Senior Scientist I, Computational Chemistry
careers.abbvie.com
December 5, 2024 at 6:35 AM
Opportunity for computational chemist at AbbVie (Cambridge MA USA) ref: R00114748 #CADD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
careers.abbvie.com/en/job/senio...
careers.abbvie.com/en/job/senio...
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
June 5, 2026 at 3:40 PM
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out via email if you're interested! 📩
#Cheminformatics #DataScience #Chemistry
#Cheminformatics #DataScience #Chemistry
May 6, 2025 at 3:18 PM
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out via email if you're interested! 📩
#Cheminformatics #DataScience #Chemistry
#Cheminformatics #DataScience #Chemistry
Now out in J. Cheminformatics doi.org/10.1186/s133... #compchem
New preprint: SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes doi.org/10.26434/che... #compchem #chemsky with @angelofrei.bsky.social and David Balcells
April 29, 2025 at 8:15 AM
Now out in J. Cheminformatics doi.org/10.1186/s133... #compchem
DiffDock, a new diffusion-based ligand docking program, made s big splash earlier this year. But it’s apparently not all it’s claimed to be:
Computational Care
www.science.org
December 7, 2024 at 9:32 AM