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Tag: artificial intelligence

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Data Analysis Tools Macinchem Blog

OpenADMET Blind Challenge: Predicting PXR Induction

17 March 202617 March 2026 chris

The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major determinant of CYP3A gene regulation by

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Macinchem Blog Other Tips Science Apps

OpenFold3-preview

15 March 202615 March 2026 chris

OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind’sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the

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Macinchem Blog meetings

RSC CICAG Chemical Structure Representation

10 March 202610 March 2026 chris

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.

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Macinchem Blog

Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development. 

2 March 20262 March 2026 chris

This looks like an amazing opportunity. Apply to lead a strategic research lab dedicated to advancing the UK’s position in fundamental  artificial intelligence (AI) development.

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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 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 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 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

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

Supporting LIGAND-AI’s search for ligands for understudied targets

27 January 202627 January 2026 chris

Interesting post from ChEMBL team. We are excited to announce the start of the LIGAND-AI project, a 5-year project involving 18 partners to find ligands

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    RSC CICAG Chemical Structure Representations Meeting 2026 

    This meeting will be held at Burlington House, London, UK on Wednesday 8th April 2026. A one-day conference on Chemical Structure...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    OpenADMET Blind Challenge: Predicting PXR Induction

    The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major...
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    OpenFold3-preview

    OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind'sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the OpenFold consortium. This research...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon

    ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style...

    https://macinchem.org/2026/03/14/score-mlx-distilled-chemeleon-molecular-fingerprints-on-apple-silicon/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    PDB reaches a quarter of a million structures

    The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and...

    https://macinchem.org/2026/03/12/pdb-reaches-a-quarter-of-a-million-structures/
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Recent Posts

  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • OpenADMET Blind Challenge: Predicting PXR Induction
  • OpenFold3-preview
  • SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon
  • PDB reaches a quarter of a million structures
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  • RSC CICAG Chemical Structure Representations Meeting 2026 
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  • PDB reaches a quarter of a million structures
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