I have a large collection of structural databases, these range from vendor catalogues, to copies of various tranches of Zinc to copies of all proteins
Category: Macinchem Blog
The blog for the website
A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that
I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.
This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting
I was just looking at the fabulous lineup of speakers for the Molecular Simulations in Chemistry Meeting on 14th June 2024 at Burlington House, London,
The 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry conference will take place from Monday-Wednesday, 16th – 18th September 2024 at Churchill College, Cambridge, UK.
Whilst shape-based complementarity between a ligand and the protein active site are critical for high affinity binding there are very few high performance methods. This
Still time to register, great lineup of speakers. https://www.rscbmcs.org/events/conformationaldesign24/
This is the first version following transition of the codebase to GitHub, https://github.com/IUPAC-InChI/InChI/releases The change log is available here https://github.com/IUPAC-InChI/InChI/blob/v1.07-beta.3/INCHI-1-DOC/CHANGELOG.md Note they are proposing a