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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog

TMAP on Apple Silicon

16 April 202422 April 2024 chris

tmap is a very fast visualisation library for large, high-dimensional data sets. It was published in 2020 DOI and the code is available on GitHub

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog

A Jupyter Notebook to compare similarity between molecules

11 April 202411 April 2024 chris

I’m sometimes asked for a tool to compare the similarity of a list of molecules with every other molecule in the list. I suspect there

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Some new ways to speed RDKit calls up using multiple threads

11 February 202411 February 2024 chris

Another tutorial from Greg Landrum, focussing on how to take advantage of modern multithreaded CPUs. https://greglandrum.github.io/rdkit-blog/posts/2024-02-11-more-multithreading.html Looking at Generating fingerprints, Molecular standardization, Conformer generation, RMSD

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A jupyter notebook to download ligands from PDB

24 January 202424 January 2024 chris

A previous post described Getting Ligand ID for multiple PDB files, using the PDBe API (https://www.ebi.ac.uk/pdbe/pdbe-services). The result is a csv file containing the ligand

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Hints and Tutorials Jupyter Notebook

Getting Ligand ID for multiple PDB files

21 January 202422 January 2024 chris

The Protein Data Bank (https://www.rcsb.org) is an invaluable repository of 3D biomolecular structures. As of writing the database contains 214,791 structures (X-ray, Cryo-EM and NMR)

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Macinchem Blog Science Apps

Matched molecular pair database mmpdb 3.1 released

12 January 202412 January 2024 chris

mmpdb 3.0, released May 2023, merged three development tracks: – create and query 1-cut med chem transformations as described in Awale et al., The Playbooks

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Macinchem Blog Science Apps

BBEdit 15 released

11 January 202411 January 2024 chris

BBEdit is my favourite text editor, of lost count of the times I’ve used it to “Zap Gremlins” to remove non-Ascii characters that were invisible

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Macinchem Blog Science Apps

ChemEM: Flexible Docking of Small Molecules in Cryo-EM Structures

1 January 20241 January 2024 chris

Cryo-EM structures are sometimes modest resolution which can be an issue for small molecule docking. ChemEM is a software package for docking small molecules into

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Hints and Tutorials Macinchem Blog Science Apps

Chemprop: A Machine Learning Package for Chemical Property Prediction

28 December 202329 December 2023 chris

I know a few folks have been using this, good to see this publication DOI. Chemprop implements the D-MPNN architecture and offers simple, easy, and

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Jupyter Notebook Macinchem Blog

MolSetRep

17 December 202317 December 2023 chris

Cambridge Open Engage is the collaborative platform to upload, share and advance early and open research and a recent post caught my eye. Molecular set

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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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