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Tag: cheminformatics

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Macinchem Blog Science Apps

AlvaDesc updated

12 December 202412 December 2024 chris

AlvaDesc v3.0.0 has been updated, it has a few new features but for Mac users it is now fully compatible with Apple Silicon!! AlvaDesc is

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Jupyter Notebook Macinchem Blog Science Apps

ShEPhERD: Shape, Electrostatics, and Pharmacophore Explicit Representation Diffusion

23 November 202423 November 2024 chris

A really interesting preprint caught my attention from Connor Coley’s group at MIT. ShEPhERD diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design https://arxiv.org/abs/2411.04130v1 …

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script to export multiple workspaces to individual sdf files.

19 November 202419 November 2024 chris

Sometimes when I’m comparing multiple datasets I end up with 10-20 different Vortex workspaces, for example if I’m comparing commercial screening collections from different vendors.

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Hints and Tutorials Macinchem Blog

Using lwreg with the RDKit cartridge

31 October 202431 October 2024 chris

Fabulous blog post from Greg Landrum, Includes a tutorial on installing PostgreSQL and the cartridge with conda. This post shows how to use the RDKit

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script for Analysis of Categories

29 October 202429 October 2024 chris

I published a page describing a Vortex script for category analysis that I wrote a while back but I thought I’d mention it because I’m

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Macinchem Blog

Cambridge Cheminformatics Network Meeting

23 October 202423 October 2024 chris

The next Meeting: 13 November 2024, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom) full details here. Programme My Learnings From Starting Standigm, a Leading

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Macinchem Blog

Feedback from 7th Artificial Intelligence in Chemistry Conference

22 October 202422 October 2024 chris

We have just got the results of the feedback from the 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry held at Churchill College in September.

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Macinchem Blog

RDKit updated

30 September 202422 October 2024 chris

The 2024.09.1 version of the RDKit was released on the 27th of September and is available via condo-forge (https://anaconda.org/conda-forge/rdkit). Some info on what is new

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Clustering large datasets

13 September 202413 September 2024 chris

Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that

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Macinchem Blog

RSC-BMCS and RSC-CICAG Hot Topics: Robotics and Automation 2024

31 August 202431 August 2024 chris

The next Hot Topics online meeting Thursday 21st November, 2024 (UK afternoon). The role of laboratory automation in pharmaceutical research and development is continually expanding,

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

πŸ“… 12th November 2025
πŸ“ Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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