@bieniekmat.bsky.social
Reposted
The CCPBioSim Annual Conference - Frontiers in Biomolecular Simulations will be taking place in Southampton, 14-16 July 2025. Registration is now open! Details and the registration link can be found at www.ccpbiosim.ac.uk/soton2025 #compchem
May 10, 2025 at 12:42 PM
The CCPBioSim Annual Conference - Frontiers in Biomolecular Simulations will be taking place in Southampton, 14-16 July 2025. Registration is now open! Details and the registration link can be found at www.ccpbiosim.ac.uk/soton2025 #compchem
Reposted
Very excited for this Symposium on Open Drug Discovery in Montreal, many thanks to @conscience-network.bsky.social for the opportunity to talk about our work in Cache2! #compchem
✨ Symposium session reveal ✨ CACHE Challenge Participant Showcase - This session brings together standout participants from around the world to share their insights, methods, and key takeaways from tackling CACHE Challenges. Register here: conscience.ca/symposium2025 @colegroupncl.bsky.social
February 25, 2025 at 7:25 PM
Very excited for this Symposium on Open Drug Discovery in Montreal, many thanks to @conscience-network.bsky.social for the opportunity to talk about our work in Cache2! #compchem
Reposted
📢 SAVE THE DATE: This year's annual CCPBioSim conference will be in sunny Southampton on the 14th-16th July 2025.
Stay tuned on here and at ccpbiosim.ac.uk/soton2025 for more information and announcements coming soon!
#compchem #chemsky
Stay tuned on here and at ccpbiosim.ac.uk/soton2025 for more information and announcements coming soon!
#compchem #chemsky
CCPBioSim Annual Conference 2025
More detail will be added here very soon!
ccpbiosim.ac.uk
February 20, 2025 at 4:31 PM
📢 SAVE THE DATE: This year's annual CCPBioSim conference will be in sunny Southampton on the 14th-16th July 2025.
Stay tuned on here and at ccpbiosim.ac.uk/soton2025 for more information and announcements coming soon!
#compchem #chemsky
Stay tuned on here and at ccpbiosim.ac.uk/soton2025 for more information and announcements coming soon!
#compchem #chemsky
Reposted
one of our projects - Open Force Field - is looking for feedback on their Interchange software. this is your chance to influence the development of this killer product. let them know!
Interchange Stakeholder Survey
The OpenFF Infrastructure team is preparing to make a 1.0 release of Interchange and a roadmap that describes major project objectives leading up to and following the milestone. We want to hear from u...
docs.google.com
February 11, 2025 at 4:48 PM
one of our projects - Open Force Field - is looking for feedback on their Interchange software. this is your chance to influence the development of this killer product. let them know!
Reposted
⌛Early bird registration closing soon⌛
Don’t miss out on this! Book your place by 10am on 7 February to secure the early bird rate
👉Register now for the Beatson International Cancer Conference at the Glasgow Science Centre – “Cancer Models: from Data to Discovery”
Don’t miss out on this! Book your place by 10am on 7 February to secure the early bird rate
👉Register now for the Beatson International Cancer Conference at the Glasgow Science Centre – “Cancer Models: from Data to Discovery”
February 4, 2025 at 9:32 AM
⌛Early bird registration closing soon⌛
Don’t miss out on this! Book your place by 10am on 7 February to secure the early bird rate
👉Register now for the Beatson International Cancer Conference at the Glasgow Science Centre – “Cancer Models: from Data to Discovery”
Don’t miss out on this! Book your place by 10am on 7 February to secure the early bird rate
👉Register now for the Beatson International Cancer Conference at the Glasgow Science Centre – “Cancer Models: from Data to Discovery”
Reposted
We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...
February 4, 2025 at 2:46 PM
We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...
Reposted
Our team is having fun trying out the binding pose challenge! Check it out below, the organisers have done a great job making the data easy to access and understand!
Working on predictive models for drug discovery? Here's your chance to see how well your models actually work!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
🏁 The antiviral challenge is live! 🏁
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
January 29, 2025 at 5:54 PM
Our team is having fun trying out the binding pose challenge! Check it out below, the organisers have done a great job making the data easy to access and understand!
Reposted
The new #RDKit blog post is another tutorial. This time it's demonstrating the property interface that allows you to associate arbitrary properties to molecules, atoms, bonds, etc.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
A tutorial on properties – RDKit blog
Storing arbitrary data on molecules, atoms, bonds, etc.
greglandrum.github.io
January 24, 2025 at 8:23 AM
The new #RDKit blog post is another tutorial. This time it's demonstrating the property interface that allows you to associate arbitrary properties to molecules, atoms, bonds, etc.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Reposted
Looking towards developing an independent research career in the UK? Check out the Newton International Fellowships scheme below. Do get in touch if interested in developing a project related to (classical / machine learning) force fields, or workflows for computer-aided drug discovery #compchem
The Royal Society's Newton International Fellowships are now open for applications. These fellowships are for non-UK early career scientists who wish to conduct research in the UK. Find out more, including how to apply: #RSGrants royalsociety.org/grants/newto...
January 25, 2025 at 10:59 AM
Looking towards developing an independent research career in the UK? Check out the Newton International Fellowships scheme below. Do get in touch if interested in developing a project related to (classical / machine learning) force fields, or workflows for computer-aided drug discovery #compchem
Reposted
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
greglandrum.github.io
December 3, 2024 at 7:21 AM
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Reposted
Many congratulations to @creechem.bsky.social for passing his PhD viva today! 🎉
And huge thanks to @ppxasjsm.bsky.social & @mikewaring.bsky.social for examining!
@chemistryncl.bsky.social @mosmedcdt.bsky.social
And huge thanks to @ppxasjsm.bsky.social & @mikewaring.bsky.social for examining!
@chemistryncl.bsky.social @mosmedcdt.bsky.social
December 13, 2024 at 7:34 PM
Many congratulations to @creechem.bsky.social for passing his PhD viva today! 🎉
And huge thanks to @ppxasjsm.bsky.social & @mikewaring.bsky.social for examining!
@chemistryncl.bsky.social @mosmedcdt.bsky.social
And huge thanks to @ppxasjsm.bsky.social & @mikewaring.bsky.social for examining!
@chemistryncl.bsky.social @mosmedcdt.bsky.social
Reposted
In case you missed it on the other site, we've written up some of our experiences from the CACHE2 hit finding challenge in this blog: cole-group.github.io/2024/09/10/c...
Thanks to the organisers for a well-run challenge!
@creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social
Thanks to the organisers for a well-run challenge!
@creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social
December 6, 2024 at 1:57 PM
In case you missed it on the other site, we've written up some of our experiences from the CACHE2 hit finding challenge in this blog: cole-group.github.io/2024/09/10/c...
Thanks to the organisers for a well-run challenge!
@creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social
Thanks to the organisers for a well-run challenge!
@creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social