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Author: chris

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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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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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    Google Chrome Extension

    This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there is the option...
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    This a Safari Extension, it allows you so select a drug name in a web page and view the structure macinchem.org/2026/09/29/s...
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    AlvaSketcher has been updated to include R-group support macinchem.org/2026/09/12/a...
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    mlxmolkit updated

    mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:...

    https://macinchem.org/2026/09/23/mlxmolkit-updated-2/
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    ChemDoodle Update

    ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations,...

    https://macinchem.org/2026/09/20/chemdoodle-update/

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