Macinchem Blog Other Tips Science Apps

Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

Open Source Cheminformatics Toolkits

View post by on Bluesky

@macinchem.bsky.social 2 weeks

Next generation artificial intelligence (AI): explainable AI

Apply for funding for projects focused on speculative and high-risk fundamental research with the potential to deliver high reward and a...

https://macinchem.org/2026/08/11/next-generation-artificial-intelligence-ai-explainable-ai/
View post by on Bluesky

@macinchem.bsky.social 3 weeks

OpenADMET PXR challenge PyMOL session file

The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to...
View post by on Bluesky

@macinchem.bsky.social 4 weeks

Quick Look Doctor

In the review of Burette a Quick Look extension for chemical filetypes I wrote:- There are issues with this system, the same file type e.g. .sdf can be opened...
View post by on Bluesky

@macinchem.bsky.social 4 weeks

Raymol, Molecular visualisation for Mac, Ipad, iPhone

One of the advantages of Apple Silicon is we are starting to see applications that take advantage of the new hardware. Raymol is a free Metal-based...
View post by on Bluesky

@macinchem.bsky.social 4 weeks

ProLIF updated

ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for complexes made of ligands, protein, DNA or RNA molecules extracted from molecular dynamics trajectories, docking...

https://macinchem.org/2026/07/29/prolif-updated/

Last updated 10 minutes ago