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Category: Macinchem Blog

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Fortran on a Mac Macinchem Blog

Fortran on a Mac

28 February 20262 March 2026 chris

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 Silicon).

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Data Analysis Tools Hints and Tutorials Macinchem Blog

CHEMBL2ML

28 February 202628 February 2026 chris

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

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Macinchem Blog

New national computing resources to open doors for researchers

27 February 202627 February 2026 chris

UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources (NCRs). The funding covers both equipment and

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Macinchem Blog

Analyticode 2026 Meeting

26 February 202626 February 2026 chris

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= There is a fantastic lineup of speakers, still accepting poster abstracts and there are a couple of

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script using BioTransformer

22 February 202622 February 2026 chris

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

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Macinchem Blog Science Apps

BBEdit updated

20 February 202620 February 2026 chris

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

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Macinchem Blog meetings

AI Club for Biomedicine

19 February 202619 February 2026 chris

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

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Macinchem Blog

Apple Event March 4th 2026

17 February 202617 February 2026 chris

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

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Macinchem Blog

Grant funded high-throughput screening

16 February 202616 February 2026 chris

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

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Macinchem Blog meetings

Cambridge Cheminformatics meeting

14 February 202614 February 2026 chris

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)

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    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...
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    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...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    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.
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  • RSC CICAG Chemical Structure Representation
  • MOE now runs on macOS Tahoe!
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