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Category: Macinchem Blog

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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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Hints and Tutorials Macinchem Blog Science Apps

MayaChemTools update

13 February 202613 February 2026 chris

Another addition to the superb MayaChemTools OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop)  approach. The script relies on the availability of OpenFE

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Hints and Tutorials Jupyter Notebook Macinchem Blog Uncategorised Vortex Scripts

PROTAC-Splitter: A Machine Learning Framework for Automated Identification of PROTAC Substructures

11 February 202614 February 2026 chris

PROteolysis TArgeting Chimeras (PROTACs) technology provides an alternative to module biological function by specially using the ubiquitin proteasome system to induce degradation of the target

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Macinchem Blog Other Tips Science Apps

Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis

5 February 20265 February 2026 chris

There is an interesting paper in Journal of Cheminformatics  J Cheminform 17, 142 (2025). https://doi.org/10.1186/s13321-025-01094-1 Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools.

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Macinchem Blog Other Tips

Xcode 26.3 unlocks the power of agentic coding

4 February 20264 February 2026 chris

Agents are all the rage in AI/ML at the moment so it is no surprise that Apple have updated Xcode. Developers can leverage coding agents,

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Macinchem Blog Science Apps

ChemDoodle 2D v12.10 Update

4 February 20264 February 2026 chris

The popular chemistry drawing package ChemDoodle has been updated. Version 12.10.0 is a feature update for ChemDoodle 2D. Major additions include a much more powerful

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    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...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    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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