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)
Category: Macinchem Blog
The blog for the website
40 years ago Apple promised that 1984 would not be like “1984” with a stunning Super Bowl ad created by Ridley Scott.
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
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
As some may know the Chemical Information and Computer Applications Group (CICAG) produce a twice a year newsletter. The latest version is now available online.
Pistachio is a reaction dataset and interface providing loading, querying, and analytics of chemical reactions. The reaction data has been obtained from an ELN export,
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
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
We are starting to see papers coming from Apple that highlight their efforts in the machine learning/artificial intelligence area. Recently we have seen MLX a