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Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris

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  • View post by on Bluesky

    @macinchem.bsky.social 13 hours

    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...
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    @macinchem.bsky.social 1 week

    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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  • OpenBind Blind Challenge: Zika virus NS2B-NS3 protease
  • An Updated Jupyter Notebook for docking
  • Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification
  • Compound Lookup Extensions
  • Building QupKake on Apple Silicon (macOS arm64)
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