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Macinchem Blog Uncategorised

We had a bit of rain overnight.

3 January 20243 January 2024 chris

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Macinchem Blog Science Apps

Avogadro Updated

23 October 202623 October 2026 chris
Hints and Tutorials Jupyter Notebook Macinchem Blog

OpenBind Blind Challenge: Zika virus NS2B-NS3 protease

22 October 202622 October 2026 chris

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Previous: ChemEM: Flexible Docking of Small Molecules in Cryo-EM Structures
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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    OpenBind Blind Challenge: Zika virus NS2B-NS3 protease

    On October 14th the OpenBind Blind Challenge was launched, the target is the Zika virus NS2B-NS3 protease. This challenge focuses on predicting how...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    An Updated Jupyter Notebook for docking

    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] that they all...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification

    https://macinchem.org/2026/10/13/icms2yield-ai-predicted-full-spectrum-uv-correction-factors-an-analyte-standard-free-framework-for-reaction-yield-quantification/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Compound Lookup Extensions

    I just noticed that the Compound Lookup extensions have been downloaded over 100 times (Safari + Chrome) and I've received some positive feedback.. I'm delighted that such a niche...

    https://macinchem.org/2026/10/11/compound-lookup-extensions/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Building QupKake on Apple Silicon (macOS arm64)

    QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: The...

    https://macinchem.org/2026/10/10/building-qupkake-on-apple-silicon-macos-arm64/
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