PDB reaches a quarter of a million structures
The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and...
https://macinchem.org/2026/03/12/pdb-reaches-a-quarter-of-a-million-structures/
mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...
https://macinchem.org/2026/03/11/mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
⏳3 days to go! Nominations for the 2026 Chemical Science Lectureship in digital chemistry close on 13 March. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. #CompChem #MLChem #AIChem #MachineLearning
Molecular Docking with Open Access Software
In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design. [DOI] This work lead...
RSC CICAG Chemical Structure Representation
AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation. Registration...
There's still (just) time to register for Analyticode! ✨
If you're interested in lab automation, analytical science, digital innovation, and computational chemistry for the lab of the future...
www.rsc.org/events/detai... #chemsky
MOE now runs on macOS Tahoe!
Just got this message. We're happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions (minimum version 11.5). The...
https://macinchem.org/2026/03/09/moe-now-runs-on-macos-tahoe/
They are lovely
Did you ever paint Clare Boathouse?
I'm in London for the RSC BMCS committee meeting. Looking around Burlington House I'm reminded what a great venue this is for scientific meetings. The next one I'll be at is Analyticode 2006 on 16 March 2026 www.rsc.org/events/detai.... Still time to register.
Using t-SNE to provide an interactive visualisation
t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in...
If you intend to apply to this funding opportunity, your research organisation must complete this survey by 16 March 2026: engagementhub.ukri.org/epsrc-ai-rob...
Applications close March 16th!
I thought the same
SpaceLightN
SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints methods such as the...
https://macinchem.org/2026/03/02/spacelightn/
Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development.
https://macinchem.org/2026/03/02/apply-to-lead-a-strategic-research-lab-dedicated-to-fundamental-artificial-intelligence-ai-development/
Please feel free to send me message when it is out
Fortran on a Mac
I've updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple...
https://macinchem.org/2026/02/28/fortran-on-a-mac-3/
CHEMBL2ML
An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with an optional classification fallback)....
https://macinchem.org/2026/02/28/chembl2ml/
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New national computing resources to open doors for researchers
UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources...
https://macinchem.org/2026/02/27/new-national-computing-resources-to-open-doors-for-researchers/
Analyticode 2026 Meeting
Still time to register for the meeting, https://registrations.hg3conferences.co.uk/hg3/frontend/reg/tAgendaWebsite.csp?pageID=143942&ef_sel_menu=2690&eventID=354&mode= Traditional research...
Vortex script using BioTransformer
Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I've previously written Vortex scripts to use SMARTCyp...
BBEdit updated
BBEdit everyone's favourite text editor has been updated to 15.5.5 This update contains only fixes for reported symptoms. Please see the release notes for previous versions for details on what is...
https://macinchem.org/2026/02/20/bbedit-updated/
AI Club for Biomedicine
Well it was standing room only at the last nights Cambridge Cheminformatics Network meeting Co-folding special. Many thanks to all the speakers I'm sorry we did not have time...
https://macinchem.org/2026/02/19/ai-club-for-biomedicine-2/
Have you registered for the RSC Analyticode 2026 yet? 👉 www.rsc.org/events/detai...
Apple Event March 4th 2026
Apple today announced a "special Apple Experience" in New York, London, and Shanghai, taking place on March 4, 2026 at 9:00am ET. Interesting that it is taking place simultaneously...
Grant funded high-throughput screening
Apply for funding to run a high throughput screen (HTS) using AstraZeneca’s compound library and screening robots. There are two funding opportunities per year that are open to...
https://macinchem.org/2026/02/16/grant-funded-high-throughput-screening/
Cambridge Cheminformatics meeting
Just a reminder the next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom) More details of the...
This one-day conference brings together leaders in laboratory automation, analytical sciences, digital innovation, and computational chemistry to explore the practical and strategic steps required to build the lab of the future
✅ Register here: registrations.hg3conferences.co.uk/hg3/frontend...
