Out pre-print is out now!

Cole Group@colegroupncl.bsky.social · last mo.

📢 New preprint: "Evaluation of Physics-Based Pose Prediction and the Role of Receptor Flexibility in a Community Antiviral Blind Challenge" by @asmaferiel.bsky.social, @finlayclark.bsky.social & @jthorton22.bsky.social! #compchem doi.org/10.26434/che...

📢 We have a fully funded PhD studentship available for Oct 2026 start on "Training force fields for computer-aided drug design with machine learning", in collaboration with Ioan Magdau and SandboxAQ. Full details and how to apply: www.ncl.ac.uk/postgraduate... Closing date: 18 Jan 2026 #compchem

If you're at #ukqsar today, be sure to check out posters by @finlayclark.bsky.social, on work with @openforcefield.org, and @asmaferiel.bsky.social & @chikitng.bsky.social on computer-aided drug design methods! #compchem

Congrats to @asmaferiel.bsky.social who was part of the winning team for the @mosmedcdt.bsky.social Ideation Training event!

Great job by @asmaferiel.bsky.social presenting her work on molecular modelling of GALK1 at the @mosmedcdt.bsky.social conference! @wyattyue.bsky.social @matteodegiacomi.bsky.social

Thanks to Dr Kate Harris for an inspirational talk on the theme of Equity at today's @iupac.bsky.social #GWB2025. A very large turnout for this event across our brilliant research community showing a strong appetite to engage with these themes and support each other

Newcastle Chemistry@chemistryncl.bsky.social · last yr.

Join us for the IUPAC #GWB2025 "Accelerating Equity in Science" on Tue 11th Feb in the Stephenson Building, featuring a talk by Dr Kate Harris "Listening beyond the Labels"! More details and registration below: www.ncl.ac.uk/nes/news/eve...

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!

The ASAP Discovery Consortium@asapdiscovery.bsky.social · 2y ago

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!

This was a grand moment to witness #WeAreNCL!

Newcastle Chemistry@chemistryncl.bsky.social · last yr.

Yesterday, after 34+ years of excellence in teaching & research, Dr Julian Knight gave his last organic lecture at Newcastle. Then this happened...😍 Thanks so much to Julian, and all the staff and students that turned out to wish him well in his retirement! #WeAreNCL

In case you missed it over the new year, check out this great paper and open software package led by @finlayclark.bsky.social to help you automate your molecular simulation post-processing #compchem #chemsky

Finlay Clark@finlayclark.bsky.social · 2y ago

Interested in automated truncation point selection ("equilibration detection") for molecular simulations? Check out our recent paper and accompanying Python package, RED: Paper: pubs.acs.org/doi/10.1021/... Python package: github.com/fjclark/red (1/6)

🎉!

Cole Group@colegroupncl.bsky.social · 2y ago

"Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease" now out in Digital Discovery. Great job by @creechem.bsky.social @bieniekmat.bsky.social in collaboration with Siddique Amin & Akane Kawamura! doi.org/10.1039/D4DD... #compchem

And counting! Here is to more science 💫

Cole Group@colegroupncl.bsky.social · 2y ago

My new year project was updating our website (which was 4 years out of date!). Check it out to see what we're up to before it's out of date again 😁: blogs.ncl.ac.uk/danielcole/ #chemsky #compchem

Karwounopoulos et al. compare ML/MM end-state corrections vs. ML torsion re-fits for protein–ligand free energies. Both yield ~0.8–0.9 kcal/mol error, but torsion tuning is faster and more stable, making it a strong choice for large-scale drug discovery. pubs.acs.org/doi/full/10....

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein–Ligand Binding Free Energies

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular in...

pubs.acs.org

Twice recently when discussing committee membership of a learned body folk (once a colleague, once a student) asked me how it benefits me. I find this quite sad - it doesn’t have to always benefit me, benefitting others is good too. Everything doesn’t have to be transactional….does it?

Million congrats to @finlayclark.bsky.social both for best talk and being “best PhD” fellow as one speaker today announced (and I definitely, definitely second)! Always a true pleasure learning from such great exchanges!

Cole Group@colegroupncl.bsky.social · 2y ago

Looks like another great MGMS Young Modellers Forum is in full swing today. Here are @finlayclark.bsky.social (Edinburgh Chemistry) & @asmaferiel.bsky.social (@chemistryncl.bsky.social) presenting their computer-aided drug design projects! #chemsky #compchemsky